[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone

C16H31N3O — CID 106825954

IUPAC[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)N2CCCN(CCCN)CC2)CCCCC1
InChIInChI=1S/C16H31N3O/c1-16(7-3-2-4-8-16)15(20)19-12-6-11-18(13-14-19)10-5-9-17/h2-14,17H2,1H3
InChIKeyVNFSFOCGDFWYPJ-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.84
Rot. Bonds4

About [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone

[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone (PubChem CID 106825954) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone
PubChem CID106825954
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)N2CCCN(CCCN)CC2)CCCCC1
InChIInChI=1S/C16H31N3O/c1-16(7-3-2-4-8-16)15(20)19-12-6-11-18(13-14-19)10-5-9-17/h2-14,17H2,1H3
InChIKeyVNFSFOCGDFWYPJ-UHFFFAOYSA-N
XLogP1.84
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone 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

[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone
CID 106825958
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79152798
[4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone
CID 80660920
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79157476
[4-(3-aminopropyl)piperazin-1-yl]-piperidin-1-ylmethanone
CID 79155437
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 61277558
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 107334920
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
CID 43251389
(1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 137336558
4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 43252419
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one
CID 43251391

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone?
The IUPAC name of [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone (CID 106825954) is [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone.
What is the SMILES notation for [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone?
The canonical SMILES for [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone is CC1(C(=O)N2CCCN(CCCN)CC2)CCCCC1.
What is the InChIKey of [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone?
The InChIKey is VNFSFOCGDFWYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-16(7-3-2-4-8-16)15(20)19-12-6-11-18(13-14-19)10-5-9-17/h2-14,17H2,1H3.
What are the key properties of [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone?
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone has a molecular weight of 281.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 106825954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).