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

C18H26N2O4 — CID 110796836

IUPAC1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)C(C)C)CC1
InChIInChI=1S/C18H26N2O4/c1-13(2)17(21)19-9-6-10-20(12-11-19)18(22)16-14(23-3)7-5-8-15(16)24-4/h5,7-8,13H,6,9-12H2,1-4H3
InChIKeyLJYSHEUTRSVUKQ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.03
Rot. Bonds4

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

1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 110796836) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID110796836
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)C(C)C)CC1
InChIInChI=1S/C18H26N2O4/c1-13(2)17(21)19-9-6-10-20(12-11-19)18(22)16-14(23-3)7-5-8-15(16)24-4/h5,7-8,13H,6,9-12H2,1-4H3
InChIKeyLJYSHEUTRSVUKQ-UHFFFAOYSA-N
XLogP2.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110797926
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 110818045
1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806210
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543640
2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796841
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
(3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544504
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 108544538
2-(2-methoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981257

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 110796836) is 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is COc1cccc(OC)c1C(=O)N1CCCN(C(=O)C(C)C)CC1.
What is the InChIKey of 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is LJYSHEUTRSVUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13(2)17(21)19-9-6-10-20(12-11-19)18(22)16-14(23-3)7-5-8-15(16)24-4/h5,7-8,13H,6,9-12H2,1-4H3.
What are the key properties of 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 334.42 g/mol, XLogP of 2.03, 4 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-methylpropan-1-one is sourced from PubChem (CID 110796836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).