[4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

C20H28N2O4 — CID 137338460

IUPAC[4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)C3CCOCC3)CC2)cc1C
InChIInChI=1S/C20H28N2O4/c1-15-14-17(4-5-18(15)25-2)20(24)22-9-3-8-21(10-11-22)19(23)16-6-12-26-13-7-16/h4-5,14,16H,3,6-13H2,1-2H3
InChIKeyHLHVYAWIVDJDGZ-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.10
Rot. Bonds3

About [4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

[4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (PubChem CID 137338460) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is [4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
PubChem CID137338460
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name[4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)C3CCOCC3)CC2)cc1C
InChIInChI=1S/C20H28N2O4/c1-15-14-17(4-5-18(15)25-2)20(24)22-9-3-8-21(10-11-22)19(23)16-6-12-26-13-7-16/h4-5,14,16H,3,6-13H2,1-2H3
InChIKeyHLHVYAWIVDJDGZ-UHFFFAOYSA-N
XLogP2.10
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone with MolForge

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Related Compounds

cyclohexyl-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]methanone
CID 110801028
cyclopentyl-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38391613
1-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]ethanone
CID 110761022
(4-hydroxypiperidin-1-yl)-(4-methoxy-3-methylphenyl)methanone
CID 82480569
[4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone
CID 155965535
(4-methoxy-3-methylphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 95970544
cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone
CID 136534070
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032
[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 137335812
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797012
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
4-methoxy-3-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 155705964

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (CID 137338460) is [4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is COc1ccc(C(=O)N2CCCN(C(=O)C3CCOCC3)CC2)cc1C.
What is the InChIKey of [4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The InChIKey is HLHVYAWIVDJDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-15-14-17(4-5-18(15)25-2)20(24)22-9-3-8-21(10-11-22)19(23)16-6-12-26-13-7-16/h4-5,14,16H,3,6-13H2,1-2H3.
What are the key properties of [4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
[4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone has a molecular weight of 360.45 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 137338460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).