1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone

C21H30N2O2 — CID 46295023

IUPAC1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone
SMILESCc1ccc(C(=O)N2CCC(CC(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C21H30N2O2/c1-17-6-8-19(9-7-17)21(25)23-14-10-18(11-15-23)16-20(24)22-12-4-2-3-5-13-22/h6-9,18H,2-5,10-16H2,1H3
InChIKeyPXMWGHJYRCFILK-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.64
Rot. Bonds3

About 1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone

1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone (PubChem CID 46295023) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone
PubChem CID46295023
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone
SMILESCc1ccc(C(=O)N2CCC(CC(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C21H30N2O2/c1-17-6-8-19(9-7-17)21(25)23-14-10-18(11-15-23)16-20(24)22-12-4-2-3-5-13-22/h6-9,18H,2-5,10-16H2,1H3
InChIKeyPXMWGHJYRCFILK-UHFFFAOYSA-N
XLogP3.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 51082370
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
N-(4-methylphenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 53033008
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 146122570
2-[1-(4-methylbenzoyl)piperidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46295063
2-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 46295282
2-[1-(3-aminobenzoyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 119735039
N-[2-[1-(4-methylbenzoyl)piperidin-4-yl]ethyl]cyclohexanecarboxamide
CID 46378930
N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330816
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone (CID 46295023) is 1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone is Cc1ccc(C(=O)N2CCC(CC(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone?
The InChIKey is PXMWGHJYRCFILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-17-6-8-19(9-7-17)21(25)23-14-10-18(11-15-23)16-20(24)22-12-4-2-3-5-13-22/h6-9,18H,2-5,10-16H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone?
1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone has a molecular weight of 342.48 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 46295023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).