1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one

C18H26N2O2 — CID 110796698

IUPAC1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)Cc2ccccc2C)CC1
InChIInChI=1S/C18H26N2O2/c1-3-7-17(21)19-10-6-11-20(13-12-19)18(22)14-16-9-5-4-8-15(16)2/h4-5,8-9H,3,6-7,10-14H2,1-2H3
InChIKeySJBXZIBVHVIWSK-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.40
Rot. Bonds4

About 1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one

1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110796698) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID110796698
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)Cc2ccccc2C)CC1
InChIInChI=1S/C18H26N2O2/c1-3-7-17(21)19-10-6-11-20(13-12-19)18(22)14-16-9-5-4-8-15(16)2/h4-5,8-9H,3,6-7,10-14H2,1-2H3
InChIKeySJBXZIBVHVIWSK-UHFFFAOYSA-N
XLogP2.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119311717
3-(dimethylamino)-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110666193
3-cyclopentyl-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 134021008
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
CID 110798390
1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797231
1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365357
1-(4-cyclopentylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 110708909
1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797268
1-(4-cyclohexylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 17145729
methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797661
3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108921809
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 78990769

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one (CID 110796698) is 1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(C(=O)Cc2ccccc2C)CC1.
What is the InChIKey of 1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is SJBXZIBVHVIWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-7-17(21)19-10-6-11-20(13-12-19)18(22)14-16-9-5-4-8-15(16)2/h4-5,8-9H,3,6-7,10-14H2,1-2H3.
What are the key properties of 1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110796698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).