1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one

C20H30N2O2 — CID 110806763

IUPAC1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)Cc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C20H30N2O2/c1-4-5-7-19(23)21-10-6-11-22(13-12-21)20(24)15-18-9-8-16(2)17(3)14-18/h8-9,14H,4-7,10-13,15H2,1-3H3
InChIKeyACRFGOYDWHUADY-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.10
Rot. Bonds5

About 1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one

1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 110806763) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
PubChem CID110806763
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)Cc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C20H30N2O2/c1-4-5-7-19(23)21-10-6-11-22(13-12-21)20(24)15-18-9-8-16(2)17(3)14-18/h8-9,14H,4-7,10-13,15H2,1-3H3
InChIKeyACRFGOYDWHUADY-UHFFFAOYSA-N
XLogP3.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806647
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone
CID 110810321
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797192
2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810141
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810266
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]pentan-1-one
CID 110365843
1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797234
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 63394276
1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one
CID 110800794
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110805950

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one (CID 110806763) is 1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(C(=O)Cc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is ACRFGOYDWHUADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-4-5-7-19(23)21-10-6-11-22(13-12-21)20(24)15-18-9-8-16(2)17(3)14-18/h8-9,14H,4-7,10-13,15H2,1-3H3.
What are the key properties of 1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 330.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 110806763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).