3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid

C15H27N3O3 — CID 82322944

IUPAC3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C15H27N3O3/c19-14(20)7-10-17-8-4-9-18(12-11-17)15(21)16-13-5-2-1-3-6-13/h13H,1-12H2,(H,16,21)(H,19,20)
InChIKeyGGDLDTJMDOWWPK-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.51
Rot. Bonds4

About 3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid

3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid (PubChem CID 82322944) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid
PubChem CID82322944
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C15H27N3O3/c19-14(20)7-10-17-8-4-9-18(12-11-17)15(21)16-13-5-2-1-3-6-13/h13H,1-12H2,(H,16,21)(H,19,20)
InChIKeyGGDLDTJMDOWWPK-UHFFFAOYSA-N
XLogP1.51
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid 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

3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61194091
4-(4-aminobutyl)-N-cyclohexyl-1,4-diazepane-1-carboxamide
CID 43252425
N-cyclobutyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 116658505
N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 63309757
methyl 3-[4-(cyclopentylcarbamoyl)piperazin-1-yl]propanoate
CID 78973033
3-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 43522437
N-cycloheptylpiperidine-1-carboxamide
CID 54054704
N-cycloheptyl-4-ethylpiperazine-1-carboxamide
CID 108988502
N-cycloheptyl-4-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106139
4-[2-(cyclohexen-1-yl)ethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 113073163
N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
CID 78924950
N-cycloheptyl-3-pyrrolidin-1-ylpropanamide
CID 110688180

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid?
The IUPAC name of 3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid (CID 82322944) is 3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid is O=C(O)CCN1CCCN(C(=O)NC2CCCCC2)CC1.
What is the InChIKey of 3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid?
The InChIKey is GGDLDTJMDOWWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c19-14(20)7-10-17-8-4-9-18(12-11-17)15(21)16-13-5-2-1-3-6-13/h13H,1-12H2,(H,16,21)(H,19,20).
What are the key properties of 3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid?
3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid has a molecular weight of 297.40 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid is sourced from PubChem (CID 82322944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).