N-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide

C32H40N4O3 — CID 155517418

IUPACN-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(CNC(=O)CN(CCCCCC(=O)Nc2ccccc2N)C(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C32H40N4O3/c1-22-14-23(2)17-26(16-22)20-34-31(38)21-36(32(39)27-18-24(3)15-25(4)19-27)13-9-5-6-12-30(37)35-29-11-8-7-10-28(29)33/h7-8,10-11,14-19H,5-6,9,12-13,20-21,33H2,1-4H3,(H,34,38)(H,35,37)
InChIKeyYEJPAUXCGZXHNF-UHFFFAOYSA-N
MW528.70 g/mol
LogP5.46
Rot. Bonds12

About N-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide

N-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide (PubChem CID 155517418) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide
PubChem CID155517418
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC NameN-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(CNC(=O)CN(CCCCCC(=O)Nc2ccccc2N)C(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C32H40N4O3/c1-22-14-23(2)17-26(16-22)20-34-31(38)21-36(32(39)27-18-24(3)15-25(4)19-27)13-9-5-6-12-30(37)35-29-11-8-7-10-28(29)33/h7-8,10-11,14-19H,5-6,9,12-13,20-21,33H2,1-4H3,(H,34,38)(H,35,37)
InChIKeyYEJPAUXCGZXHNF-UHFFFAOYSA-N
XLogP5.46
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.46
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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Related Compounds

N-(2-aminophenyl)octadecanamide
CID 68839220
tert-butyl N-[6-(2-aminoanilino)-6-oxohexyl]-N-(naphthalen-2-ylmethyl)carbamate
CID 58982171
N-(2-aminophenyl)-4-[[6-[4-[(4-methylphenyl)methylamino]butylamino]hexanoylamino]methyl]benzamide
CID 24883370
N-(2-aminophenyl)-7-oxo-7-phenylheptanamide
CID 155558642
N-(2-aminophenyl)-7-oxoheptanamide
CID 143955349
N-(2-aminophenyl)-5-methoxypentanamide
CID 119422437
2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide
CID 156690682
N-(2-aminophenyl)-8-(4-methylphenyl)-8-oxooctanamide;9-hydroxy-8-oxo-N-phenylnonanamide
CID 159516285
N-[5-(2-aminoanilino)-5-oxopentyl]benzamide
CID 155547009
N-(2-aminophenyl)-4-[ethyl(propyl)amino]butanamide
CID 43268382
N-(2-aminophenyl)-4-(4-methylphenoxy)butanamide
CID 18071037
N-(2-aminophenyl)-4-[cyclohexyl(methyl)amino]butanamide
CID 16794531

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide (CID 155517418) is N-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(CNC(=O)CN(CCCCCC(=O)Nc2ccccc2N)C(=O)c2cc(C)cc(C)c2)c1.
What is the InChIKey of N-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide?
The InChIKey is YEJPAUXCGZXHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-22-14-23(2)17-26(16-22)20-34-31(38)21-36(32(39)27-18-24(3)15-25(4)19-27)13-9-5-6-12-30(37)35-29-11-8-7-10-28(29)33/h7-8,10-11,14-19H,5-6,9,12-13,20-21,33H2,1-4H3,(H,34,38)(H,35,37).
What are the key properties of N-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide?
N-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide has a molecular weight of 528.70 g/mol, XLogP of 5.46, 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]-N-[2-[(3,5-dimethylphenyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 155517418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).