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

C21H32N2O3 — CID 110809491

IUPAC1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cc(C)c(C)cc1C(=O)N1CCCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C21H32N2O3/c1-15-12-17(18(26-6)13-16(15)2)20(25)23-9-7-8-22(10-11-23)19(24)14-21(3,4)5/h12-13H,7-11,14H2,1-6H3
InChIKeyBISJDXMANGVUOM-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.42
Rot. Bonds3

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

1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 110809491) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
PubChem CID110809491
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cc(C)c(C)cc1C(=O)N1CCCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C21H32N2O3/c1-15-12-17(18(26-6)13-16(15)2)20(25)23-9-7-8-22(10-11-23)19(24)14-21(3,4)5/h12-13H,7-11,14H2,1-6H3
InChIKeyBISJDXMANGVUOM-UHFFFAOYSA-N
XLogP3.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806864
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
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806881
1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803941
1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809566
1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805556
1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110799323
(5-chloro-2-methoxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 110762027
1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805793
N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 110813376

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (CID 110809491) is 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is COc1cc(C)c(C)cc1C(=O)N1CCCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is BISJDXMANGVUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15-12-17(18(26-6)13-16(15)2)20(25)23-9-7-8-22(10-11-23)19(24)14-21(3,4)5/h12-13H,7-11,14H2,1-6H3.
What are the key properties of 1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 360.50 g/mol, XLogP of 3.42, 3 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]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 110809491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).