2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one

C19H28N2O5 — CID 110796841

IUPAC2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1cc(C(=O)N2CCCN(C(=O)C(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C19H28N2O5/c1-13(2)18(22)20-7-6-8-21(10-9-20)19(23)14-11-15(24-3)17(26-5)16(12-14)25-4/h11-13H,6-10H2,1-5H3
InChIKeyQGWYRDAXGWBZNV-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.04
Rot. Bonds5

About 2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one

2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110796841) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110796841
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1cc(C(=O)N2CCCN(C(=O)C(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C19H28N2O5/c1-13(2)18(22)20-7-6-8-21(10-9-20)19(23)14-11-15(24-3)17(26-5)16(12-14)25-4/h11-13H,6-10H2,1-5H3
InChIKeyQGWYRDAXGWBZNV-UHFFFAOYSA-N
XLogP2.04
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108544146
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797012
3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544150
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
(4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 95750013
N-propan-2-yl-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]acetamide
CID 18156802
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806210
(2-methoxyphenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1072088

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 110796841) is 2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is COc1cc(C(=O)N2CCCN(C(=O)C(C)C)CC2)cc(OC)c1OC.
What is the InChIKey of 2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is QGWYRDAXGWBZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-13(2)18(22)20-7-6-8-21(10-9-20)19(23)14-11-15(24-3)17(26-5)16(12-14)25-4/h11-13H,6-10H2,1-5H3.
What are the key properties of 2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 364.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110796841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).