1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

C20H30N2O4 — CID 110806370

IUPAC1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)C(C)C)CC2)c(OC)c1C
InChIInChI=1S/C20H30N2O4/c1-14(2)20(24)22-10-6-9-21(11-12-22)18(23)13-16-7-8-17(25-4)15(3)19(16)26-5/h7-8,14H,6,9-13H2,1-5H3
InChIKeyJKMDOEOSMZQKCW-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.27
Rot. Bonds5

About 1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 110806370) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID110806370
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)C(C)C)CC2)c(OC)c1C
InChIInChI=1S/C20H30N2O4/c1-14(2)20(24)22-10-6-9-21(11-12-22)18(23)13-16-7-8-17(25-4)15(3)19(16)26-5/h7-8,14H,6,9-13H2,1-5H3
InChIKeyJKMDOEOSMZQKCW-UHFFFAOYSA-N
XLogP2.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

2-ethyl-1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]piperazin-1-yl]butan-1-one
CID 110801838
1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809566
3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 70514709
3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 70514708
2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796841
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836
1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110800357
1-(4-benzylpiperazin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9071450
2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110806399
1-[4-[2-(4-bromophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796892
1-(azetidin-1-yl)-2-(4-bromo-2-methoxyphenyl)ethanone
CID 155293575
2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 110806370) is 1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is COc1ccc(CC(=O)N2CCCN(C(=O)C(C)C)CC2)c(OC)c1C.
What is the InChIKey of 1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is JKMDOEOSMZQKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-14(2)20(24)22-10-6-9-21(11-12-22)18(23)13-16-7-8-17(25-4)15(3)19(16)26-5/h7-8,14H,6,9-13H2,1-5H3.
What are the key properties of 1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 362.47 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110806370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).