1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one

C21H39N3O — CID 119859713

IUPAC1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCCN(CC2CCCCC2)CC1)C1CCNCC1
InChIInChI=1S/C21H39N3O/c1-18(20-8-10-22-11-9-20)16-21(25)24-13-5-12-23(14-15-24)17-19-6-3-2-4-7-19/h18-20,22H,2-17H2,1H3
InChIKeyWHQJYYVGKBNEDY-UHFFFAOYSA-N
MW349.56 g/mol
LogP3.13
Rot. Bonds5

About 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one

1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one (PubChem CID 119859713) has the molecular formula C21H39N3O and a molecular weight of 349.56 g/mol. Its IUPAC name is 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one
PubChem CID119859713
Molecular FormulaC21H39N3O
Molecular Weight349.56 g/mol
Exact Mass349.31
IUPAC Name1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCCN(CC2CCCCC2)CC1)C1CCNCC1
InChIInChI=1S/C21H39N3O/c1-18(20-8-10-22-11-9-20)16-21(25)24-13-5-12-23(14-15-24)17-19-6-3-2-4-7-19/h18-20,22H,2-17H2,1H3
InChIKeyWHQJYYVGKBNEDY-UHFFFAOYSA-N
XLogP3.13
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-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-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119875753
1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119837290
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 119859721
3-piperidin-4-yl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
CID 119876029
1-(4-ethylazepan-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119794906
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119855915
N-cyclohexyl-4-(3-piperidin-4-ylbutanoyl)piperazine-1-carboxamide;hydrochloride
CID 119727435
1-[3-(ethoxymethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119786521
1-[3-(methoxymethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119781766
2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone
CID 119859709
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119852053

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one?
The IUPAC name of 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one (CID 119859713) is 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one.
What is the SMILES notation for 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one?
The canonical SMILES for 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one is CC(CC(=O)N1CCCN(CC2CCCCC2)CC1)C1CCNCC1.
What is the InChIKey of 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one?
The InChIKey is WHQJYYVGKBNEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O/c1-18(20-8-10-22-11-9-20)16-21(25)24-13-5-12-23(14-15-24)17-19-6-3-2-4-7-19/h18-20,22H,2-17H2,1H3.
What are the key properties of 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one?
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one has a molecular weight of 349.56 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one is sourced from PubChem (CID 119859713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).