1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide

C34H56F2N4O3 — CID 142262740

IUPAC1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide
SMILESCC.CCCN(CC)C(=O)c1cc(C)cc(C(=O)NCCNC(C)C=O)c1.CNCCC(C)C.Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H29N3O3.C7H6F2.C6H15N.C2H6/c1-5-9-22(6-2)19(25)17-11-14(3)10-16(12-17)18(24)21-8-7-20-15(4)13-23;1-5-2-6(8)4-7(9)3-5;1-6(2)4-5-7-3;1-2/h10-13,15,20H,5-9H2,1-4H3,(H,21,24);2-4H,1H3;6-7H,4-5H2,1-3H3;1-2H3
InChIKeyHUXGGPFWTTXSNS-UHFFFAOYSA-N
MW606.84 g/mol
LogP6.33
Rot. Bonds13

About 1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide

1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide (PubChem CID 142262740) has the molecular formula C34H56F2N4O3 and a molecular weight of 606.84 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide
PubChem CID142262740
Molecular FormulaC34H56F2N4O3
Molecular Weight606.84 g/mol
Exact Mass606.43
IUPAC Name1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide
SMILESCC.CCCN(CC)C(=O)c1cc(C)cc(C(=O)NCCNC(C)C=O)c1.CNCCC(C)C.Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H29N3O3.C7H6F2.C6H15N.C2H6/c1-5-9-22(6-2)19(25)17-11-14(3)10-16(12-17)18(24)21-8-7-20-15(4)13-23;1-5-2-6(8)4-7(9)3-5;1-6(2)4-5-7-3;1-2/h10-13,15,20H,5-9H2,1-4H3,(H,21,24);2-4H,1H3;6-7H,4-5H2,1-3H3;1-2H3
InChIKeyHUXGGPFWTTXSNS-UHFFFAOYSA-N
XLogP6.33
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.84
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-5-methylbenzene;1-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245381
1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 142241845
1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245343
1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene
CID 142245359
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-(4-methylpentanoyl)hydrazinyl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419348
1-N-[(2S,3R)-4-(2-acetamidoethylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68610196
1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10239807
N-[2-(ethylamino)ethyl]-3-fluoro-5-methylbenzamide;hydrochloride
CID 119504618
3-fluoro-N-(3-hydroxybutyl)-5-methylbenzamide
CID 115659969
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-methylpentanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419410
3-bromo-N-ethyl-5-methyl-N-propylbenzamide
CID 104851893
3-N,3-N-diethyl-1-N-(3-methylbutyl)benzene-1,3-dicarboxamide
CID 109055819

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide?
The IUPAC name of 1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide (CID 142262740) is 1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide is CC.CCCN(CC)C(=O)c1cc(C)cc(C(=O)NCCNC(C)C=O)c1.CNCCC(C)C.Cc1cc(F)cc(F)c1.
What is the InChIKey of 1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide?
The InChIKey is HUXGGPFWTTXSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.C7H6F2.C6H15N.C2H6/c1-5-9-22(6-2)19(25)17-11-14(3)10-16(12-17)18(24)21-8-7-20-15(4)13-23;1-5-2-6(8)4-7(9)3-5;1-6(2)4-5-7-3;1-2/h10-13,15,20H,5-9H2,1-4H3,(H,21,24);2-4H,1H3;6-7H,4-5H2,1-3H3;1-2H3.
What are the key properties of 1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide?
1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide has a molecular weight of 606.84 g/mol, XLogP of 6.33, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 142262740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).