1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C20H30N2O3 — CID 110807403

IUPAC1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)C(C)(C)C)CC2)cc1C
InChIInChI=1S/C20H30N2O3/c1-15-13-16(7-8-17(15)25-5)14-18(23)21-9-6-10-22(12-11-21)19(24)20(2,3)4/h7-8,13H,6,9-12,14H2,1-5H3
InChIKeyMIWMJCGFPCHSBM-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.65
Rot. Bonds3

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

1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 110807403) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID110807403
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)C(C)(C)C)CC2)cc1C
InChIInChI=1S/C20H30N2O3/c1-15-13-16(7-8-17(15)25-5)14-18(23)21-9-6-10-22(12-11-21)19(24)20(2,3)4/h7-8,13H,6,9-12,14H2,1-5H3
InChIKeyMIWMJCGFPCHSBM-UHFFFAOYSA-N
XLogP2.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807420
1-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547888
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122342936
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817966
1-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801525
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110805950
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960
1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805869
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806647

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 110807403) is 1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is COc1ccc(CC(=O)N2CCCN(C(=O)C(C)(C)C)CC2)cc1C.
What is the InChIKey of 1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is MIWMJCGFPCHSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15-13-16(7-8-17(15)25-5)14-18(23)21-9-6-10-22(12-11-21)19(24)20(2,3)4/h7-8,13H,6,9-12,14H2,1-5H3.
What are the key properties of 1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 346.47 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110807403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).