1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one

C15H22N2O2 — CID 82090865

IUPAC1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCCNCC1
InChIInChI=1S/C15H22N2O2/c1-19-14-6-3-2-5-13(14)7-8-15(18)17-11-4-9-16-10-12-17/h2-3,5-6,16H,4,7-12H2,1H3
InChIKeyKCEFJXBEHKUHPK-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.45
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one

1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one (PubChem CID 82090865) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
PubChem CID82090865
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCCNCC1
InChIInChI=1S/C15H22N2O2/c1-19-14-6-3-2-5-13(14)7-8-15(18)17-11-4-9-16-10-12-17/h2-3,5-6,16H,4,7-12H2,1H3
InChIKeyKCEFJXBEHKUHPK-UHFFFAOYSA-N
XLogP1.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one 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

3-(2-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739649
3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 83943607
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
3-(2-pentoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83954594
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 39711237
N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 82091281
1-(4-cyclopentylpiperazin-1-yl)-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 18456289
1-[4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55471047
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 95758872

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one (CID 82090865) is 1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one is COc1ccccc1CCC(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one?
The InChIKey is KCEFJXBEHKUHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-19-14-6-3-2-5-13(14)7-8-15(18)17-11-4-9-16-10-12-17/h2-3,5-6,16H,4,7-12H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one?
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one has a molecular weight of 262.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 82090865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).