1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

C17H24N2O4 — CID 110805556

IUPAC1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cc(C)c(C(=O)N2CCCN(C(C)=O)CC2)cc1OC
InChIInChI=1S/C17H24N2O4/c1-12-10-15(22-3)16(23-4)11-14(12)17(21)19-7-5-6-18(8-9-19)13(2)20/h10-11H,5-9H2,1-4H3
InChIKeyCVMAQHSPARYUNR-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.71
Rot. Bonds3

About 1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110805556) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110805556
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cc(C)c(C(=O)N2CCCN(C(C)=O)CC2)cc1OC
InChIInChI=1S/C17H24N2O4/c1-12-10-15(22-3)16(23-4)11-14(12)17(21)19-7-5-6-18(8-9-19)13(2)20/h10-11H,5-9H2,1-4H3
InChIKeyCVMAQHSPARYUNR-UHFFFAOYSA-N
XLogP1.71
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809921
1-[4-(5-tert-butyl-4-methoxy-2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110761833
[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803086
1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806238
1-(4,5-dimethoxy-2-methylbenzoyl)piperidine-4-carboxamide
CID 110763601
ethyl 4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808989
1-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]ethanone
CID 110761022
cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807493
1-[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815594
(4-methoxy-2,5-dimethylphenyl)-piperazin-1-ylmethanone
CID 82131195
(4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809887
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806864

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 110805556) is 1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is COc1cc(C)c(C(=O)N2CCCN(C(C)=O)CC2)cc1OC.
What is the InChIKey of 1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is CVMAQHSPARYUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12-10-15(22-3)16(23-4)11-14(12)17(21)19-7-5-6-18(8-9-19)13(2)20/h10-11H,5-9H2,1-4H3.
What are the key properties of 1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 320.39 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110805556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).