1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one

C108H177N5O18S — CID 160516550

IUPAC1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one
SMILESC.C.C.C.C.CCC(C)c1cc(OC)c(OC)cc1C.CCCc1ccc(C)c(C(C)OC)c1.CNCCCCCC(=O)CCc1ccc(C)c(C(C)OC)c1.COC(C)c1cc(CNC(=O)CCCCCCC(=O)CCCCCCCCCCN2C(=O)CC(SC)C2=O)ccc1[N+](=O)[O-].COC(C)c1ccccc1C.COc1cc(C(C)C)c([N+](=O)[O-])cc1OCCCC(C)=O
InChIInChI=1S/C33H51N3O7S.C19H31NO2.C15H21NO5.C13H20O2.C13H20O.C10H14O.5CH4/c1-25(43-2)28-22-26(19-20-29(28)36(41)42)24-34-31(38)18-14-10-9-13-17-27(37)16-12-8-6-4-5-7-11-15-21-35-32(39)23-30(44-3)33(35)40;1-15-9-10-17(14-19(15)16(2)22-4)11-12-18(21)8-6-5-7-13-20-3;1-10(2)12-8-14(20-4)15(9-13(12)16(18)19)21-7-5-6-11(3)17;1-6-9(2)11-8-13(15-5)12(14-4)7-10(11)3;1-5-6-12-8-7-10(2)13(9-12)11(3)14-4;1-8-6-4-5-7-10(8)9(2)11-3;;;;;/h19-20,22,25,30H,4-18,21,23-24H2,1-3H3,(H,34,38);9-10,14,16,20H,5-8,11-13H2,1-4H3;8-10H,5-7H2,1-4H3;7-9H,6H2,1-5H3;7-9,11H,5-6H2,1-4H3;4-7,9H,1-3H3;5*1H4
InChIKeyQTSRVKFRTYHREW-UHFFFAOYSA-N
MW1865.69 g/mol
LogP27.35
Rot. Bonds53

About 1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one

1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one (PubChem CID 160516550) has the molecular formula C108H177N5O18S and a molecular weight of 1865.69 g/mol. Its IUPAC name is 1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one.

Molecular Properties

Compound Name1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one
PubChem CID160516550
Molecular FormulaC108H177N5O18S
Molecular Weight1865.69 g/mol
Exact Mass1864.28
IUPAC Name1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one
SMILESC.C.C.C.C.CCC(C)c1cc(OC)c(OC)cc1C.CCCc1ccc(C)c(C(C)OC)c1.CNCCCCCC(=O)CCc1ccc(C)c(C(C)OC)c1.COC(C)c1cc(CNC(=O)CCCCCCC(=O)CCCCCCCCCCN2C(=O)CC(SC)C2=O)ccc1[N+](=O)[O-].COC(C)c1ccccc1C.COc1cc(C(C)C)c([N+](=O)[O-])cc1OCCCC(C)=O
InChIInChI=1S/C33H51N3O7S.C19H31NO2.C15H21NO5.C13H20O2.C13H20O.C10H14O.5CH4/c1-25(43-2)28-22-26(19-20-29(28)36(41)42)24-34-31(38)18-14-10-9-13-17-27(37)16-12-8-6-4-5-7-11-15-21-35-32(39)23-30(44-3)33(35)40;1-15-9-10-17(14-19(15)16(2)22-4)11-12-18(21)8-6-5-7-13-20-3;1-10(2)12-8-14(20-4)15(9-13(12)16(18)19)21-7-5-6-11(3)17;1-6-9(2)11-8-13(15-5)12(14-4)7-10(11)3;1-5-6-12-8-7-10(2)13(9-12)11(3)14-4;1-8-6-4-5-7-10(8)9(2)11-3;;;;;/h19-20,22,25,30H,4-18,21,23-24H2,1-3H3,(H,34,38);9-10,14,16,20H,5-8,11-13H2,1-4H3;8-10H,5-7H2,1-4H3;7-9H,6H2,1-5H3;7-9,11H,5-6H2,1-4H3;4-7,9H,1-3H3;5*1H4
InChIKeyQTSRVKFRTYHREW-UHFFFAOYSA-N
XLogP27.35
TPSA289.84 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds53
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001865.69
LogP ≤ 527.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one with MolForge

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Related Compounds

N-[6-[(3-methyl-4-nitrophenyl)methylamino]-6-oxohexyl]-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide
CID 143381623
1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane
CID 178093800
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 122593375
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777
N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide
CID 166963191
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 169161456
2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate
CID 163215079
sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 157218602
CID 164565154
CID 164565154

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one?
The IUPAC name of 1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one (CID 160516550) is 1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one.
What is the SMILES notation for 1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one?
The canonical SMILES for 1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one is C.C.C.C.C.CCC(C)c1cc(OC)c(OC)cc1C.CCCc1ccc(C)c(C(C)OC)c1.CNCCCCCC(=O)CCc1ccc(C)c(C(C)OC)c1.COC(C)c1cc(CNC(=O)CCCCCCC(=O)CCCCCCCCCCN2C(=O)CC(SC)C2=O)ccc1[N+](=O)[O-].COC(C)c1ccccc1C.COc1cc(C(C)C)c([N+](=O)[O-])cc1OCCCC(C)=O.
What is the InChIKey of 1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one?
The InChIKey is QTSRVKFRTYHREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O7S.C19H31NO2.C15H21NO5.C13H20O2.C13H20O.C10H14O.5CH4/c1-25(43-2)28-22-26(19-20-29(28)36(41)42)24-34-31(38)18-14-10-9-13-17-27(37)16-12-8-6-4-5-7-11-15-21-35-32(39)23-30(44-3)33(35)40;1-15-9-10-17(14-19(15)16(2)22-4)11-12-18(21)8-6-5-7-13-20-3;1-10(2)12-8-14(20-4)15(9-13(12)16(18)19)21-7-5-6-11(3)17;1-6-9(2)11-8-13(15-5)12(14-4)7-10(11)3;1-5-6-12-8-7-10(2)13(9-12)11(3)14-4;1-8-6-4-5-7-10(8)9(2)11-3;;;;;/h19-20,22,25,30H,4-18,21,23-24H2,1-3H3,(H,34,38);9-10,14,16,20H,5-8,11-13H2,1-4H3;8-10H,5-7H2,1-4H3;7-9H,6H2,1-5H3;7-9,11H,5-6H2,1-4H3;4-7,9H,1-3H3;5*1H4.
What are the key properties of 1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one?
1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one has a molecular weight of 1865.69 g/mol, XLogP of 27.35, 53 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one is sourced from PubChem (CID 160516550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).