(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride

C19H21Cl2N3O2 — CID 119747861

IUPAC(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCl.Nc1cccc(C(=O)N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C19H20ClN3O2.ClH/c20-16-6-1-4-14(12-16)18(24)22-8-3-9-23(11-10-22)19(25)15-5-2-7-17(21)13-15;/h1-2,4-7,12-13H,3,8-11,21H2;1H
InChIKeyRQOZXATXKHHVBC-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.33
Rot. Bonds2

About (3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride

(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 119747861) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is (3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID119747861
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC Name(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCl.Nc1cccc(C(=O)N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C19H20ClN3O2.ClH/c20-16-6-1-4-14(12-16)18(24)22-8-3-9-23(11-10-22)19(25)15-5-2-7-17(21)13-15;/h1-2,4-7,12-13H,3,8-11,21H2;1H
InChIKeyRQOZXATXKHHVBC-UHFFFAOYSA-N
XLogP3.33
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride 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

(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride
CID 120619947
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808411
(3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119844309
2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride
CID 119747881
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
(3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119894463
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119686678

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of (3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride (CID 119747861) is (3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for (3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride is Cl.Nc1cccc(C(=O)N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of (3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is RQOZXATXKHHVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2.ClH/c20-16-6-1-4-14(12-16)18(24)22-8-3-9-23(11-10-22)19(25)15-5-2-7-17(21)13-15;/h1-2,4-7,12-13H,3,8-11,21H2;1H.
What are the key properties of (3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 394.30 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119747861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).