[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone

C21H32N2O — CID 23607107

IUPAC[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCCC2CCN2CCCCCC2)c1
InChIInChI=1S/C21H32N2O/c1-18-9-8-10-19(17-18)21(24)23-15-7-4-11-20(23)12-16-22-13-5-2-3-6-14-22/h8-10,17,20H,2-7,11-16H2,1H3
InChIKeyRGYWTEXKJPCOPQ-UHFFFAOYSA-N
MW328.50 g/mol
LogP4.26
Rot. Bonds4

About [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone

[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 23607107) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
PubChem CID23607107
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCCC2CCN2CCCCCC2)c1
InChIInChI=1S/C21H32N2O/c1-18-9-8-10-19(17-18)21(24)23-15-7-4-11-20(23)12-16-22-13-5-2-3-6-14-22/h8-10,17,20H,2-7,11-16H2,1H3
InChIKeyRGYWTEXKJPCOPQ-UHFFFAOYSA-N
XLogP4.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 26819143
(3-methylphenyl)-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone;hydrochloride
CID 52984382
(3-methylphenyl)-[(2S)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 95111754
[2-(2-chloroethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 55187614
[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 29348390
phenyl-[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776058
phenyl-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29348343
phenyl-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone;hydrochloride
CID 52984889
1-[1-(3-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549536
[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]-(3-propoxyphenyl)methanone
CID 40776096
[2-(2-hydroxypropyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 79549123
(2-methylphenyl)-[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776068

Frequently Asked Questions

What is the IUPAC name of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone (CID 23607107) is [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCCC2CCN2CCCCCC2)c1.
What is the InChIKey of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is RGYWTEXKJPCOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-18-9-8-10-19(17-18)21(24)23-15-7-4-11-20(23)12-16-22-13-5-2-3-6-14-22/h8-10,17,20H,2-7,11-16H2,1H3.
What are the key properties of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone?
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 328.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 23607107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).