6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline

C29H44N6O5 — CID 168924826

IUPAC6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline
SMILESCC.CCC(=O)CCCN(C)c1ccc(N)cc1.COc1cc(N)c(OC)cc1N.Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O.C8H12N2O2.C6H6N2O2.C2H6/c1-3-13(16)5-4-10-15(2)12-8-6-11(14)7-9-12;1-11-7-3-6(10)8(12-2)4-5(7)9;7-5-1-3-6(4-2-5)8(9)10;1-2/h6-9H,3-5,10,14H2,1-2H3;3-4H,9-10H2,1-2H3;1-4H,7H2;1-2H3
InChIKeyLYLUNPVKRCWILY-UHFFFAOYSA-N
MW556.71 g/mol
LogP5.54
Rot. Bonds9

About 6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline

6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline (PubChem CID 168924826) has the molecular formula C29H44N6O5 and a molecular weight of 556.71 g/mol. Its IUPAC name is 6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline.

Molecular Properties

Compound Name6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline
PubChem CID168924826
Molecular FormulaC29H44N6O5
Molecular Weight556.71 g/mol
Exact Mass556.34
IUPAC Name6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline
SMILESCC.CCC(=O)CCCN(C)c1ccc(N)cc1.COc1cc(N)c(OC)cc1N.Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O.C8H12N2O2.C6H6N2O2.C2H6/c1-3-13(16)5-4-10-15(2)12-8-6-11(14)7-9-12;1-11-7-3-6(10)8(12-2)4-5(7)9;7-5-1-3-6(4-2-5)8(9)10;1-2/h6-9H,3-5,10,14H2,1-2H3;3-4H,9-10H2,1-2H3;1-4H,7H2;1-2H3
InChIKeyLYLUNPVKRCWILY-UHFFFAOYSA-N
XLogP5.54
TPSA185.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline
CID 156810686
methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline
CID 161177760
2,5-dimethoxybenzene-1,4-diamine;ethane;4-methylaniline;4-nitroaniline
CID 169183184
(E)-1-(2-amino-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)-N-propylethene-1,2-diamine
CID 143198839
N-hexyl-N-methyl-4-nitroaniline
CID 10799823
N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide
CID 100949271
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one
CID 106798888
aniline;2-methoxy-4-nitroaniline
CID 154966148
2-[3-(diethylamino)propoxy]-5-nitroaniline
CID 39222496
2-[4-amino-N-(2-methoxyethyl)anilino]ethanol;ethane;2-methoxy-5-methylbenzene-1,4-diamine;4-methyl-2-nitroaniline
CID 166552049

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline?
The IUPAC name of 6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline (CID 168924826) is 6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline.
What is the SMILES notation for 6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline?
The canonical SMILES for 6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline is CC.CCC(=O)CCCN(C)c1ccc(N)cc1.COc1cc(N)c(OC)cc1N.Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline?
The InChIKey is LYLUNPVKRCWILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O.C8H12N2O2.C6H6N2O2.C2H6/c1-3-13(16)5-4-10-15(2)12-8-6-11(14)7-9-12;1-11-7-3-6(10)8(12-2)4-5(7)9;7-5-1-3-6(4-2-5)8(9)10;1-2/h6-9H,3-5,10,14H2,1-2H3;3-4H,9-10H2,1-2H3;1-4H,7H2;1-2H3.
What are the key properties of 6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline?
6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline has a molecular weight of 556.71 g/mol, XLogP of 5.54, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline is sourced from PubChem (CID 168924826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).