1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one

C22H39N3O2 — CID 55955082

IUPAC1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(C(=O)N2CCCN(CC3CCCCC3)CC2)C1
InChIInChI=1S/C22H39N3O2/c1-2-8-21(26)25-13-6-11-20(18-25)22(27)24-14-7-12-23(15-16-24)17-19-9-4-3-5-10-19/h19-20H,2-18H2,1H3
InChIKeyCKJGEQSPXSYVFZ-UHFFFAOYSA-N
MW377.57 g/mol
LogP3.14
Rot. Bonds5

About 1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one

1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one (PubChem CID 55955082) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is 1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one
PubChem CID55955082
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Name1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(C(=O)N2CCCN(CC3CCCCC3)CC2)C1
InChIInChI=1S/C22H39N3O2/c1-2-8-21(26)25-13-6-11-20(18-25)22(27)24-14-7-12-23(15-16-24)17-19-9-4-3-5-10-19/h19-20H,2-18H2,1H3
InChIKeyCKJGEQSPXSYVFZ-UHFFFAOYSA-N
XLogP3.14
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-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

1-[3-[4-(aminomethyl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119423719
(3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 119859687
1-[3-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 86890817
2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone
CID 119859709
1-[3-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119492016
cyclopropyl-[4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
CID 91919810
cyclohexylmethanol;1-piperidin-1-ylbutan-1-one
CID 164604565
(2S)-1-(1-butanoylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365358
1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55910800
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544689
1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 120997252
3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 119859721

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one (CID 55955082) is 1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCC(C(=O)N2CCCN(CC3CCCCC3)CC2)C1.
What is the InChIKey of 1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one?
The InChIKey is CKJGEQSPXSYVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-2-8-21(26)25-13-6-11-20(18-25)22(27)24-14-7-12-23(15-16-24)17-19-9-4-3-5-10-19/h19-20H,2-18H2,1H3.
What are the key properties of 1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one?
1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one has a molecular weight of 377.57 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 55955082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).