1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone

C23H28N2O4 — CID 108935035

IUPAC1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)Cc3cccc(C)c3)CC2)cc1OC
InChIInChI=1S/C23H28N2O4/c1-17-6-4-7-18(14-17)15-22(26)24-10-5-11-25(13-12-24)23(27)19-8-9-20(28-2)21(16-19)29-3/h4,6-9,14,16H,5,10-13,15H2,1-3H3
InChIKeyHRMLJUPRBSEBJN-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.93
Rot. Bonds5

About 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone

1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 108935035) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID108935035
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)Cc3cccc(C)c3)CC2)cc1OC
InChIInChI=1S/C23H28N2O4/c1-17-6-4-7-18(14-17)15-22(26)24-10-5-11-25(13-12-24)23(27)19-8-9-20(28-2)21(16-19)29-3/h4,6-9,14,16H,5,10-13,15H2,1-3H3
InChIKeyHRMLJUPRBSEBJN-UHFFFAOYSA-N
XLogP2.93
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 108935064
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818154
3-(3,4-dimethoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 38462463
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110808213
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 48868393
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108543805
2-(3,4-dimethoxyphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547964
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
2-(3,4-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108548107
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818383

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone (CID 108935035) is 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone is COc1ccc(C(=O)N2CCCN(C(=O)Cc3cccc(C)c3)CC2)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is HRMLJUPRBSEBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-17-6-4-7-18(14-17)15-22(26)24-10-5-11-25(13-12-24)23(27)19-8-9-20(28-2)21(16-19)29-3/h4,6-9,14,16H,5,10-13,15H2,1-3H3.
What are the key properties of 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone?
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 396.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 108935035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).