[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone

C16H32N4O — CID 79157476

IUPAC[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
SMILESNCCCCN1CCCN(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H32N4O/c17-8-3-6-9-18-10-7-13-20(15-14-18)16(21)19-11-4-1-2-5-12-19/h1-15,17H2
InChIKeyRWKZPHKFFYCYMU-UHFFFAOYSA-N
MW296.46 g/mol
LogP1.73
Rot. Bonds4

About [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone

[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone (PubChem CID 79157476) has the molecular formula C16H32N4O and a molecular weight of 296.46 g/mol. Its IUPAC name is [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
PubChem CID79157476
Molecular FormulaC16H32N4O
Molecular Weight296.46 g/mol
Exact Mass296.26
IUPAC Name[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
SMILESNCCCCN1CCCN(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H32N4O/c17-8-3-6-9-18-10-7-13-20(15-14-18)16(21)19-11-4-1-2-5-12-19/h1-15,17H2
InChIKeyRWKZPHKFFYCYMU-UHFFFAOYSA-N
XLogP1.73
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone with MolForge

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Related Compounds

[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79152798
[4-(3-aminopropyl)piperazin-1-yl]-piperidin-1-ylmethanone
CID 79155437
[4-(5-aminopentyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 43252118
2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253151
9-piperidin-1-ylnonan-1-amine
CID 123762077
7-(azepan-1-yl)heptan-1-amine
CID 28597448
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone
CID 106825958
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
6-(azetidin-1-yl)hexan-1-amine
CID 18952651
4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 43252419
4-(4-aminobutyl)-N-cyclohexyl-1,4-diazepane-1-carboxamide
CID 43252425
2-[4-(5-aminopentyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253082

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone?
The IUPAC name of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone (CID 79157476) is [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone.
What is the SMILES notation for [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone?
The canonical SMILES for [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone is NCCCCN1CCCN(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone?
The InChIKey is RWKZPHKFFYCYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O/c17-8-3-6-9-18-10-7-13-20(15-14-18)16(21)19-11-4-1-2-5-12-19/h1-15,17H2.
What are the key properties of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone?
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone has a molecular weight of 296.46 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone is sourced from PubChem (CID 79157476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).