N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide

C17H22N4O2 — CID 45137576

IUPACN-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide
SMILESNc1ccccc1NC(=O)CCCCCNC(=O)c1ccc[nH]1
InChIInChI=1S/C17H22N4O2/c18-13-7-3-4-8-14(13)21-16(22)10-2-1-5-11-20-17(23)15-9-6-12-19-15/h3-4,6-9,12,19H,1-2,5,10-11,18H2,(H,20,23)(H,21,22)
InChIKeyZECLVEPTQPQIHX-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.53
Rot. Bonds8

About N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide

N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide (PubChem CID 45137576) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide
PubChem CID45137576
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide
SMILESNc1ccccc1NC(=O)CCCCCNC(=O)c1ccc[nH]1
InChIInChI=1S/C17H22N4O2/c18-13-7-3-4-8-14(13)21-16(22)10-2-1-5-11-20-17(23)15-9-6-12-19-15/h3-4,6-9,12,19H,1-2,5,10-11,18H2,(H,20,23)(H,21,22)
InChIKeyZECLVEPTQPQIHX-UHFFFAOYSA-N
XLogP2.53
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[5-(2-aminoanilino)-5-oxopentyl]benzamide
CID 155547009
N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide
CID 137464662
N-[6-(2-aminoanilino)-6-oxohexyl]-3-[4-(methylamino)phenyl]-1H-pyrazole-5-carboxamide
CID 162514443
N-(2-aminophenyl)octadecanamide
CID 68839220
N-(2-aminophenyl)-7-oxoheptanamide
CID 143955349
N-(2-aminophenyl)-5-methoxypentanamide
CID 119422437
N-(2-aminophenyl)-7-oxo-7-phenylheptanamide
CID 155558642
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-(2-aminoanilino)-6-oxohexyl]-1-methylindole-6-carboxamide
CID 67218587
6-[(2-aminophenyl)carbamoylamino]hexanoic acid
CID 61404398
N-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide
CID 53354005

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide (CID 45137576) is N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide is Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc[nH]1.
What is the InChIKey of N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ZECLVEPTQPQIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c18-13-7-3-4-8-14(13)21-16(22)10-2-1-5-11-20-17(23)15-9-6-12-19-15/h3-4,6-9,12,19H,1-2,5,10-11,18H2,(H,20,23)(H,21,22).
What are the key properties of N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide?
N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.53, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 45137576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).