2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride

C18H25ClN6O2 — CID 119762713

IUPAC2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride
SMILESCl.Nc1ccc(CC(=O)Nc2ncn(CC(=O)N3CCCCCC3)n2)cc1
InChIInChI=1S/C18H24N6O2.ClH/c19-15-7-5-14(6-8-15)11-16(25)21-18-20-13-24(22-18)12-17(26)23-9-3-1-2-4-10-23;/h5-8,13H,1-4,9-12,19H2,(H,21,22,25);1H
InChIKeyIUVKORIAFMTMCB-UHFFFAOYSA-N
MW392.89 g/mol
LogP1.87
Rot. Bonds5

About 2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride

2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride (PubChem CID 119762713) has the molecular formula C18H25ClN6O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride
PubChem CID119762713
Molecular FormulaC18H25ClN6O2
Molecular Weight392.89 g/mol
Exact Mass392.17
IUPAC Name2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride
SMILESCl.Nc1ccc(CC(=O)Nc2ncn(CC(=O)N3CCCCCC3)n2)cc1
InChIInChI=1S/C18H24N6O2.ClH/c19-15-7-5-14(6-8-15)11-16(25)21-18-20-13-24(22-18)12-17(26)23-9-3-1-2-4-10-23;/h5-8,13H,1-4,9-12,19H2,(H,21,22,25);1H
InChIKeyIUVKORIAFMTMCB-UHFFFAOYSA-N
XLogP1.87
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride
CID 120629308
2-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 119311396
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]piperidine-2-carboxamide
CID 119311390
3-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119762717
2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837247
4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide
CID 120929531
2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 119836881
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938292
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119311391
2-(4-aminophenyl)-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]acetamide;dihydrochloride
CID 119871130
N-[2-[[2-(4-aminophenyl)acetyl]amino]phenyl]pyrrolidine-1-carboxamide
CID 119736029
(2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide
CID 95280609

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride?
The IUPAC name of 2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride (CID 119762713) is 2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride is Cl.Nc1ccc(CC(=O)Nc2ncn(CC(=O)N3CCCCCC3)n2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride?
The InChIKey is IUVKORIAFMTMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.ClH/c19-15-7-5-14(6-8-15)11-16(25)21-18-20-13-24(22-18)12-17(26)23-9-3-1-2-4-10-23;/h5-8,13H,1-4,9-12,19H2,(H,21,22,25);1H.
What are the key properties of 2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride?
2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride has a molecular weight of 392.89 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 119762713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).