1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone

C20H30N2O — CID 55955450

IUPAC1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C20H30N2O/c23-20(16-18-8-3-1-4-9-18)22-13-7-12-21(14-15-22)17-19-10-5-2-6-11-19/h1,3-4,8-9,19H,2,5-7,10-17H2
InChIKeySJMWJFMDUHKALJ-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.34
Rot. Bonds4

About 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone

1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone (PubChem CID 55955450) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
PubChem CID55955450
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C20H30N2O/c23-20(16-18-8-3-1-4-9-18)22-13-7-12-21(14-15-22)17-19-10-5-2-6-11-19/h1,3-4,8-9,19H,2,5-7,10-17H2
InChIKeySJMWJFMDUHKALJ-UHFFFAOYSA-N
XLogP3.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone 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-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119843108
2-phenyl-1-[4-(piperidin-3-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 119930059
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
CID 62825320
2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone
CID 119859709
2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750020
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
2-[4-(aminomethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-1-yl]ethanone
CID 63589421
[4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 55956232
2-(3-aminophenyl)-1-[4-(cyclopropylmethyl)piperazin-1-yl]ethanone
CID 62499348
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone (CID 55955450) is 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The InChIKey is SJMWJFMDUHKALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c23-20(16-18-8-3-1-4-9-18)22-13-7-12-21(14-15-22)17-19-10-5-2-6-11-19/h1,3-4,8-9,19H,2,5-7,10-17H2.
What are the key properties of 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone?
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone has a molecular weight of 314.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone is sourced from PubChem (CID 55955450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).