4-[3-aminopropyl(benzyl)amino]azepan-2-one

C16H25N3O — CID 107367035

IUPAC4-[3-aminopropyl(benzyl)amino]azepan-2-one
SMILESNCCCN(Cc1ccccc1)C1CCCNC(=O)C1
InChIInChI=1S/C16H25N3O/c17-9-5-11-19(13-14-6-2-1-3-7-14)15-8-4-10-18-16(20)12-15/h1-3,6-7,15H,4-5,8-13,17H2,(H,18,20)
InChIKeySGLFAJUVLWFYFX-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.51
Rot. Bonds6

About 4-[3-aminopropyl(benzyl)amino]azepan-2-one

4-[3-aminopropyl(benzyl)amino]azepan-2-one (PubChem CID 107367035) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-[3-aminopropyl(benzyl)amino]azepan-2-one.

Molecular Properties

Compound Name4-[3-aminopropyl(benzyl)amino]azepan-2-one
PubChem CID107367035
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-[3-aminopropyl(benzyl)amino]azepan-2-one
SMILESNCCCN(Cc1ccccc1)C1CCCNC(=O)C1
InChIInChI=1S/C16H25N3O/c17-9-5-11-19(13-14-6-2-1-3-7-14)15-8-4-10-18-16(20)12-15/h1-3,6-7,15H,4-5,8-13,17H2,(H,18,20)
InChIKeySGLFAJUVLWFYFX-UHFFFAOYSA-N
XLogP1.51
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[benzyl(2-hydroxyethyl)amino]azepan-2-one
CID 63888503
N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine
CID 107365146
N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine
CID 107364845
N'-benzyl-N'-(1-methylpyrrolidin-3-yl)propane-1,3-diamine
CID 107365088
N'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine
CID 107364883
N'-cyclobutyl-N'-[[4-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
CID 102875025
N,N-dibenzylcyclobutanamine
CID 70822586
N'-cyclobutyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
CID 102875051
N'-cyclopentyl-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 43137570
N'-benzyl-N'-(2-ethyloxan-4-yl)propane-1,3-diamine
CID 107364877
N-benzyl-N-(2-phenylethyl)cyclohexanamine
CID 35215800
N'-benzyl-N'-(oxan-4-yl)ethane-1,2-diamine
CID 63937836

Frequently Asked Questions

What is the IUPAC name of 4-[3-aminopropyl(benzyl)amino]azepan-2-one?
The IUPAC name of 4-[3-aminopropyl(benzyl)amino]azepan-2-one (CID 107367035) is 4-[3-aminopropyl(benzyl)amino]azepan-2-one.
What is the SMILES notation for 4-[3-aminopropyl(benzyl)amino]azepan-2-one?
The canonical SMILES for 4-[3-aminopropyl(benzyl)amino]azepan-2-one is NCCCN(Cc1ccccc1)C1CCCNC(=O)C1.
What is the InChIKey of 4-[3-aminopropyl(benzyl)amino]azepan-2-one?
The InChIKey is SGLFAJUVLWFYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c17-9-5-11-19(13-14-6-2-1-3-7-14)15-8-4-10-18-16(20)12-15/h1-3,6-7,15H,4-5,8-13,17H2,(H,18,20).
What are the key properties of 4-[3-aminopropyl(benzyl)amino]azepan-2-one?
4-[3-aminopropyl(benzyl)amino]azepan-2-one has a molecular weight of 275.40 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-aminopropyl(benzyl)amino]azepan-2-one is sourced from PubChem (CID 107367035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).