2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

C16H22N2O3 — CID 108547620

IUPAC2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(C(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C16H22N2O3/c1-13-5-3-6-14(11-13)16(20)18-8-4-7-17(9-10-18)15(19)12-21-2/h3,5-6,11H,4,7-10,12H2,1-2H3
InChIKeyLESGFJFTLMWAHD-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.32
Rot. Bonds3

About 2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108547620) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108547620
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(C(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C16H22N2O3/c1-13-5-3-6-14(11-13)16(20)18-8-4-7-17(9-10-18)15(19)12-21-2/h3,5-6,11H,4,7-10,12H2,1-2H3
InChIKeyLESGFJFTLMWAHD-UHFFFAOYSA-N
XLogP1.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 36629430
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776283
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108546454
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 108537013
4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 119710618
4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546929
3-(3,4-dimethoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 38462463

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 108547620) is 2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is COCC(=O)N1CCCN(C(=O)c2cccc(C)c2)CC1.
What is the InChIKey of 2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is LESGFJFTLMWAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-13-5-3-6-14(11-13)16(20)18-8-4-7-17(9-10-18)15(19)12-21-2/h3,5-6,11H,4,7-10,12H2,1-2H3.
What are the key properties of 2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 290.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108547620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).