2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride

C19H25Cl2N3O — CID 119860765

IUPAC2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)N2CCCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O.2ClH/c20-17-9-7-16(8-10-17)15-19(23)22-12-4-11-21(13-14-22)18-5-2-1-3-6-18;;/h1-3,5-10H,4,11-15,20H2;2*1H
InChIKeyZAJNYGDCVNHCJB-UHFFFAOYSA-N
MW382.33 g/mol
LogP3.39
Rot. Bonds3

About 2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride

2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride (PubChem CID 119860765) has the molecular formula C19H25Cl2N3O and a molecular weight of 382.33 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
PubChem CID119860765
Molecular FormulaC19H25Cl2N3O
Molecular Weight382.33 g/mol
Exact Mass381.14
IUPAC Name2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)N2CCCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O.2ClH/c20-17-9-7-16(8-10-17)15-19(23)22-12-4-11-21(13-14-22)18-5-2-1-3-6-18;;/h1-3,5-10H,4,11-15,20H2;2*1H
InChIKeyZAJNYGDCVNHCJB-UHFFFAOYSA-N
XLogP3.39
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
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

2-(4-aminophenyl)-1-(4-phenylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826832
1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone
CID 91781163
2-(4-aminophenyl)-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 119885899
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-(4-aminophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119710397
4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid
CID 166289673
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid
CID 62823044
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride
CID 119860823
N-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phenyl]acetamide
CID 17459284
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
CID 119444703
2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837247

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride (CID 119860765) is 2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride is Cl.Cl.Nc1ccc(CC(=O)N2CCCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride?
The InChIKey is ZAJNYGDCVNHCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O.2ClH/c20-17-9-7-16(8-10-17)15-19(23)22-12-4-11-21(13-14-22)18-5-2-1-3-6-18;;/h1-3,5-10H,4,11-15,20H2;2*1H.
What are the key properties of 2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride?
2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride has a molecular weight of 382.33 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119860765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).