1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride

C19H22ClN3O2 — CID 119736138

IUPAC1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
SMILESCl.Nc1ccc(CC(=O)N2CCNC(=O)CC2c2ccccc2)cc1
InChIInChI=1S/C19H21N3O2.ClH/c20-16-8-6-14(7-9-16)12-19(24)22-11-10-21-18(23)13-17(22)15-4-2-1-3-5-15;/h1-9,17H,10-13,20H2,(H,21,23);1H
InChIKeyMWTQXGORSXIZQO-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.32
Rot. Bonds3

About 1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride

1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride (PubChem CID 119736138) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
PubChem CID119736138
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
SMILESCl.Nc1ccc(CC(=O)N2CCNC(=O)CC2c2ccccc2)cc1
InChIInChI=1S/C19H21N3O2.ClH/c20-16-8-6-14(7-9-16)12-19(24)22-11-10-21-18(23)13-17(22)15-4-2-1-3-5-15;/h1-9,17H,10-13,20H2,(H,21,23);1H
InChIKeyMWTQXGORSXIZQO-UHFFFAOYSA-N
XLogP2.32
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one
CID 56819649
3-[2-oxo-2-(5-oxo-7-phenyl-1,4-diazepan-1-yl)ethyl]-1H-benzimidazol-2-one
CID 138995663
4-phenyl-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one
CID 110202198
7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride
CID 119937231
1-(morpholine-2-carbonyl)-7-phenyl-1,4-diazepan-5-one;hydrochloride
CID 119736164
5-(2-cyclopentylacetyl)-4-phenyl-1,5-diazecan-2-one
CID 110200135
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]-2-pyridin-4-ylacetamide
CID 110200231
(7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one
CID 94130900
(7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one
CID 95580426
4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122023249
2-(4-methoxyphenyl)-1-(2-phenylpiperazin-1-yl)ethanone
CID 110109133
(7S)-1-[(2R)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
CID 94195538

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride?
The IUPAC name of 1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride (CID 119736138) is 1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride.
What is the SMILES notation for 1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride?
The canonical SMILES for 1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride is Cl.Nc1ccc(CC(=O)N2CCNC(=O)CC2c2ccccc2)cc1.
What is the InChIKey of 1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride?
The InChIKey is MWTQXGORSXIZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.ClH/c20-16-8-6-14(7-9-16)12-19(24)22-11-10-21-18(23)13-17(22)15-4-2-1-3-5-15;/h1-9,17H,10-13,20H2,(H,21,23);1H.
What are the key properties of 1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride?
1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride has a molecular weight of 359.86 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)acetyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride is sourced from PubChem (CID 119736138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).