1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one

C20H30N2O3 — CID 110806864

IUPAC1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCOc1cc(C)c(C)cc1C(=O)N1CCCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C20H30N2O3/c1-14(2)11-19(23)21-7-6-8-22(10-9-21)20(24)17-12-15(3)16(4)13-18(17)25-5/h12-14H,6-11H2,1-5H3
InChIKeyPUKJUSATIFFXPW-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.03
Rot. Bonds4

About 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one

1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one (PubChem CID 110806864) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
PubChem CID110806864
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCOc1cc(C)c(C)cc1C(=O)N1CCCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C20H30N2O3/c1-14(2)11-19(23)21-7-6-8-22(10-9-21)20(24)17-12-15(3)16(4)13-18(17)25-5/h12-14H,6-11H2,1-5H3
InChIKeyPUKJUSATIFFXPW-UHFFFAOYSA-N
XLogP3.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806881
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809491
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806015
cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807493
4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813465
3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800904
1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805556
(5-chloro-2-methoxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 110762027
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 108544348
1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805793
ethyl 4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808989
1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806238

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one (CID 110806864) is 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one is COc1cc(C)c(C)cc1C(=O)N1CCCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The InChIKey is PUKJUSATIFFXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-14(2)11-19(23)21-7-6-8-22(10-9-21)20(24)17-12-15(3)16(4)13-18(17)25-5/h12-14H,6-11H2,1-5H3.
What are the key properties of 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one has a molecular weight of 346.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110806864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).