1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone

C15H29N3O — CID 103161379

IUPAC1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone
SMILESNCCCCN1CCCN(C(=O)CC2CCC2)CC1
InChIInChI=1S/C15H29N3O/c16-7-1-2-8-17-9-4-10-18(12-11-17)15(19)13-14-5-3-6-14/h14H,1-13,16H2
InChIKeyCRPSFQSHBBNLMK-UHFFFAOYSA-N
MW267.42 g/mol
LogP1.45
Rot. Bonds6

About 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone

1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone (PubChem CID 103161379) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone.

Molecular Properties

Compound Name1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone
PubChem CID103161379
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone
SMILESNCCCCN1CCCN(C(=O)CC2CCC2)CC1
InChIInChI=1S/C15H29N3O/c16-7-1-2-8-17-9-4-10-18(12-11-17)15(19)13-14-5-3-6-14/h14H,1-13,16H2
InChIKeyCRPSFQSHBBNLMK-UHFFFAOYSA-N
XLogP1.45
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
[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
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79157476
2-cyclopropyl-1-(4-ethyl-1,4-diazepan-1-yl)ethanone
CID 91255593
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-piperidin-4-ylethanone
CID 107218250
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 43251875
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
CID 43252098
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone
CID 43252003
2-cyclobutyl-1-(4-methylpiperazin-1-yl)ethanone
CID 103706244
2-[1-(4-hydroxybutyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 110931659
6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218302

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone?
The IUPAC name of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone (CID 103161379) is 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone.
What is the SMILES notation for 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone?
The canonical SMILES for 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone is NCCCCN1CCCN(C(=O)CC2CCC2)CC1.
What is the InChIKey of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone?
The InChIKey is CRPSFQSHBBNLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c16-7-1-2-8-17-9-4-10-18(12-11-17)15(19)13-14-5-3-6-14/h14H,1-13,16H2.
What are the key properties of 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone?
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone has a molecular weight of 267.42 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone is sourced from PubChem (CID 103161379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).