[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C15H24N4O — CID 43251908

IUPAC[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESNCCCCN1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C15H24N4O/c16-6-1-2-9-18-10-3-11-19(13-12-18)15(20)14-4-7-17-8-5-14/h4-5,7-8H,1-3,6,9-13,16H2
InChIKeyZESCJWZNTOKISI-UHFFFAOYSA-N
MW276.38 g/mol
LogP0.97
Rot. Bonds5

About [4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 43251908) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is [4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID43251908
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESNCCCCN1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C15H24N4O/c16-6-1-2-9-18-10-3-11-19(13-12-18)15(20)14-4-7-17-8-5-14/h4-5,7-8H,1-3,6,9-13,16H2
InChIKeyZESCJWZNTOKISI-UHFFFAOYSA-N
XLogP0.97
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone 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)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 104668899
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 43251888
[4-(5-aminopentyl)piperazin-1-yl]-pyrimidin-5-ylmethanone
CID 102921171
[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 138385310
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 43251904
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104637931
[4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 43251809
[4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 104785306
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 43251681
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79157476
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104637927
pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545747

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 43251908) is [4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is NCCCCN1CCCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is ZESCJWZNTOKISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c16-6-1-2-9-18-10-3-11-19(13-12-18)15(20)14-4-7-17-8-5-14/h4-5,7-8H,1-3,6,9-13,16H2.
What are the key properties of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 276.38 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 43251908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).