1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one

C20H30N2O4 — CID 110797926

IUPAC1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)c2c(OC)cccc2OC)CC1
InChIInChI=1S/C20H30N2O4/c1-5-15(6-2)19(23)21-11-8-12-22(14-13-21)20(24)18-16(25-3)9-7-10-17(18)26-4/h7,9-10,15H,5-6,8,11-14H2,1-4H3
InChIKeyARFCYLSDUPKXFQ-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.81
Rot. Bonds6

About 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one

1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one (PubChem CID 110797926) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
PubChem CID110797926
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)c2c(OC)cccc2OC)CC1
InChIInChI=1S/C20H30N2O4/c1-5-15(6-2)19(23)21-11-8-12-22(14-13-21)20(24)18-16(25-3)9-7-10-17(18)26-4/h7,9-10,15H,5-6,8,11-14H2,1-4H3
InChIKeyARFCYLSDUPKXFQ-UHFFFAOYSA-N
XLogP2.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 110818045
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836
2-ethyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108544146
2-ethyl-1-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]butan-1-one
CID 110818064
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543640
(3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544504
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone
CID 108544510
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
(2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 113074998
(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543906

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one (CID 110797926) is 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCCN(C(=O)c2c(OC)cccc2OC)CC1.
What is the InChIKey of 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one?
The InChIKey is ARFCYLSDUPKXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-5-15(6-2)19(23)21-11-8-12-22(14-13-21)20(24)18-16(25-3)9-7-10-17(18)26-4/h7,9-10,15H,5-6,8,11-14H2,1-4H3.
What are the key properties of 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one?
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one has a molecular weight of 362.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 110797926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).