[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone

C20H22ClN3O2 — CID 119302772

IUPAC[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESNCc1ccc(C(=O)N2CCCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H22ClN3O2/c21-18-4-1-3-17(13-18)20(26)24-10-2-9-23(11-12-24)19(25)16-7-5-15(14-22)6-8-16/h1,3-8,13H,2,9-12,14,22H2
InChIKeyFNUHOPJIGSNDAH-UHFFFAOYSA-N
MW371.87 g/mol
LogP2.79
Rot. Bonds3

About [4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone

[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 119302772) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID119302772
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESNCc1ccc(C(=O)N2CCCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H22ClN3O2/c21-18-4-1-3-17(13-18)20(26)24-10-2-9-23(11-12-24)19(25)16-7-5-15(14-22)6-8-16/h1,3-8,13H,2,9-12,14,22H2
InChIKeyFNUHOPJIGSNDAH-UHFFFAOYSA-N
XLogP2.79
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119282247
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
[4-(aminomethyl)phenyl]-piperidin-1-ylmethanone
CID 7131263
[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28744968
[4-(aminomethyl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119281987
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191
(4-chlorophenyl)-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544821
(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808411
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119302778
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone (CID 119302772) is [4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone is NCc1ccc(C(=O)N2CCCN(C(=O)c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is FNUHOPJIGSNDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c21-18-4-1-3-17(13-18)20(26)24-10-2-9-23(11-12-24)19(25)16-7-5-15(14-22)6-8-16/h1,3-8,13H,2,9-12,14,22H2.
What are the key properties of [4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone?
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 371.87 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119302772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).