N-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide

C31H38N4O3 — CID 155521965

IUPACN-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide
SMILESCc1ccc(CNC(=O)CN(CCCCCC(=O)Nc2ccccc2N)C(=O)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C31H38N4O3/c1-22-12-14-25(15-13-22)20-33-30(37)21-35(31(38)26-18-23(2)17-24(3)19-26)16-8-4-5-11-29(36)34-28-10-7-6-9-27(28)32/h6-7,9-10,12-15,17-19H,4-5,8,11,16,20-21,32H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyTUQZMESLDYEUSM-UHFFFAOYSA-N
MW514.67 g/mol
LogP5.15
Rot. Bonds12

About N-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide

N-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide (PubChem CID 155521965) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide
PubChem CID155521965
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC NameN-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide
SMILESCc1ccc(CNC(=O)CN(CCCCCC(=O)Nc2ccccc2N)C(=O)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C31H38N4O3/c1-22-12-14-25(15-13-22)20-33-30(37)21-35(31(38)26-18-23(2)17-24(3)19-26)16-8-4-5-11-29(36)34-28-10-7-6-9-27(28)32/h6-7,9-10,12-15,17-19H,4-5,8,11,16,20-21,32H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyTUQZMESLDYEUSM-UHFFFAOYSA-N
XLogP5.15
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide?
The IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide (CID 155521965) is N-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for N-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide is Cc1ccc(CNC(=O)CN(CCCCCC(=O)Nc2ccccc2N)C(=O)c2cc(C)cc(C)c2)cc1.
What is the InChIKey of N-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide?
The InChIKey is TUQZMESLDYEUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-22-12-14-25(15-13-22)20-33-30(37)21-35(31(38)26-18-23(2)17-24(3)19-26)16-8-4-5-11-29(36)34-28-10-7-6-9-27(28)32/h6-7,9-10,12-15,17-19H,4-5,8,11,16,20-21,32H2,1-3H3,(H,33,37)(H,34,36).
What are the key properties of N-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide?
N-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide has a molecular weight of 514.67 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoanilino)-6-oxohexyl]-3,5-dimethyl-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 155521965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).