2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone

C15H22N2O — CID 43794788

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)CN2CCCN(C)CC2)c1
InChIInChI=1S/C15H22N2O/c1-13-5-3-6-14(11-13)15(18)12-17-8-4-7-16(2)9-10-17/h3,5-6,11H,4,7-10,12H2,1-2H3
InChIKeyBMUZKOIZFJYWNZ-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.82
Rot. Bonds3

About 2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone

2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone (PubChem CID 43794788) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone
PubChem CID43794788
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)CN2CCCN(C)CC2)c1
InChIInChI=1S/C15H22N2O/c1-13-5-3-6-14(11-13)15(18)12-17-8-4-7-16(2)9-10-17/h3,5-6,11H,4,7-10,12H2,1-2H3
InChIKeyBMUZKOIZFJYWNZ-UHFFFAOYSA-N
XLogP1.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone
CID 107223640
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
1-[3-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862084
2-(4-methylpiperazin-1-yl)-1-(3-pyrrolidin-1-ylphenyl)ethanone;hydrochloride
CID 170862215
2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 43228365
3-(2-pyrrolidin-1-ylacetyl)benzoic acid
CID 115039403
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
1-[3-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862095
2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 43219820
4-[2-(3-methylphenyl)-2-oxoethyl]piperazin-2-one
CID 62052117
3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62611633
1-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861605

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone (CID 43794788) is 2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone is Cc1cccc(C(=O)CN2CCCN(C)CC2)c1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone?
The InChIKey is BMUZKOIZFJYWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-13-5-3-6-14(11-13)15(18)12-17-8-4-7-16(2)9-10-17/h3,5-6,11H,4,7-10,12H2,1-2H3.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone?
2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone has a molecular weight of 246.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone is sourced from PubChem (CID 43794788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).