N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide

C21H23N3O2 — CID 137464662

IUPACN-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide
SMILESC#Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C21H23N3O2/c1-2-16-11-13-17(14-12-16)21(26)23-15-7-3-4-10-20(25)24-19-9-6-5-8-18(19)22/h1,5-6,8-9,11-14H,3-4,7,10,15,22H2,(H,23,26)(H,24,25)
InChIKeyDAHVOOGYBNVIJR-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.18
Rot. Bonds8

About N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide

N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide (PubChem CID 137464662) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide.

Molecular Properties

Compound NameN-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide
PubChem CID137464662
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide
SMILESC#Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C21H23N3O2/c1-2-16-11-13-17(14-12-16)21(26)23-15-7-3-4-10-20(25)24-19-9-6-5-8-18(19)22/h1,5-6,8-9,11-14H,3-4,7,10,15,22H2,(H,23,26)(H,24,25)
InChIKeyDAHVOOGYBNVIJR-UHFFFAOYSA-N
XLogP3.18
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(2-aminoanilino)-5-oxopentyl]benzamide
CID 155547009
N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide
CID 45137576
N-[6-(2-aminoanilino)-6-oxohexyl]-1-methylindole-6-carboxamide
CID 67218587
N-(2-aminophenyl)-7-oxo-7-phenylheptanamide
CID 155558642
N-(2-aminophenyl)octadecanamide
CID 68839220
N-(2-aminophenyl)-7-oxoheptanamide
CID 143955349
N-(2-aminophenyl)pent-4-ynamide
CID 102315557
N-(2-aminophenyl)-5-methoxypentanamide
CID 119422437
N-[6-(2-aminoanilino)-6-oxohexyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 45137892
N-[4-(2-aminoanilino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 119422393
N-(6-hydrazinyl-6-oxohexyl)benzamide
CID 5226635
N-(2-aminoethyl)-2-(4-benzamidobutanoylamino)benzamide
CID 120604009

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide?
The IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide (CID 137464662) is N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide.
What is the SMILES notation for N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide?
The canonical SMILES for N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide is C#Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1.
What is the InChIKey of N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide?
The InChIKey is DAHVOOGYBNVIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-2-16-11-13-17(14-12-16)21(26)23-15-7-3-4-10-20(25)24-19-9-6-5-8-18(19)22/h1,5-6,8-9,11-14H,3-4,7,10,15,22H2,(H,23,26)(H,24,25).
What are the key properties of N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide?
N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide has a molecular weight of 349.43 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide is sourced from PubChem (CID 137464662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).