2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one

C17H26ClN3O — CID 119838955

IUPAC2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCC(N)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H26ClN3O/c1-2-4-16(19)17(22)21-10-3-9-20(11-12-21)13-14-5-7-15(18)8-6-14/h5-8,16H,2-4,9-13,19H2,1H3
InChIKeyURJQHQIZXSFICQ-UHFFFAOYSA-N
MW323.87 g/mol
LogP2.50
Rot. Bonds5

About 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one

2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 119838955) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one
PubChem CID119838955
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCC(N)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H26ClN3O/c1-2-4-16(19)17(22)21-10-3-9-20(11-12-21)13-14-5-7-15(18)8-6-14/h5-8,16H,2-4,9-13,19H2,1H3
InChIKeyURJQHQIZXSFICQ-UHFFFAOYSA-N
XLogP2.50
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one 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

2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838966
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 119838939
(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]pentan-1-one
CID 103813295
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
CID 119838984
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119302778
N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
CID 56538627
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
2-amino-1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]pentan-1-one
CID 119281994
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502677
2-amino-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 119297853
[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 112764706

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one (CID 119838955) is 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one is CCCC(N)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is URJQHQIZXSFICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-2-4-16(19)17(22)21-10-3-9-20(11-12-21)13-14-5-7-15(18)8-6-14/h5-8,16H,2-4,9-13,19H2,1H3.
What are the key properties of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one?
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 323.87 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 119838955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).