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

C20H24ClN3O — CID 119838939

IUPAC2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone
SMILESNC(C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C20H24ClN3O/c21-18-9-7-16(8-10-18)15-23-11-4-12-24(14-13-23)20(25)19(22)17-5-2-1-3-6-17/h1-3,5-10,19H,4,11-15,22H2
InChIKeyOSMMJORACRJEFP-UHFFFAOYSA-N
MW357.89 g/mol
LogP3.07
Rot. Bonds4

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

2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone (PubChem CID 119838939) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone
PubChem CID119838939
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone
SMILESNC(C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C20H24ClN3O/c21-18-9-7-16(8-10-18)15-23-11-4-12-24(14-13-23)20(25)19(22)17-5-2-1-3-6-17/h1-3,5-10,19H,4,11-15,22H2
InChIKeyOSMMJORACRJEFP-UHFFFAOYSA-N
XLogP3.07
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride
CID 171689425
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]pentan-1-one
CID 119838955
4-(2-amino-2-phenylacetyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one
CID 119330494
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119844271
1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 23907830
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 104897534
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
1-(4-benzylpiperazin-1-yl)-2-(4-chlorophenyl)-2-cyclopropylethanone
CID 110301107

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone?
The IUPAC name of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone (CID 119838939) is 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone?
The canonical SMILES for 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone is NC(C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone?
The InChIKey is OSMMJORACRJEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O/c21-18-9-7-16(8-10-18)15-23-11-4-12-24(14-13-23)20(25)19(22)17-5-2-1-3-6-17/h1-3,5-10,19H,4,11-15,22H2.
What are the key properties of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone?
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone has a molecular weight of 357.89 g/mol, XLogP of 3.07, 4 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]-2-phenylethanone is sourced from PubChem (CID 119838939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).