1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride

C22H33ClN2O2 — CID 119734575

IUPAC1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
SMILESCC(C)Cc1ccc(C(=O)C2CCN(C(=O)CC3CCCN3)CC2)cc1.Cl
InChIInChI=1S/C22H32N2O2.ClH/c1-16(2)14-17-5-7-18(8-6-17)22(26)19-9-12-24(13-10-19)21(25)15-20-4-3-11-23-20;/h5-8,16,19-20,23H,3-4,9-15H2,1-2H3;1H
InChIKeyDETHHLNIYOQPHW-UHFFFAOYSA-N
MW392.97 g/mol
LogP3.87
Rot. Bonds6

About 1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride

1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride (PubChem CID 119734575) has the molecular formula C22H33ClN2O2 and a molecular weight of 392.97 g/mol. Its IUPAC name is 1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
PubChem CID119734575
Molecular FormulaC22H33ClN2O2
Molecular Weight392.97 g/mol
Exact Mass392.22
IUPAC Name1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
SMILESCC(C)Cc1ccc(C(=O)C2CCN(C(=O)CC3CCCN3)CC2)cc1.Cl
InChIInChI=1S/C22H32N2O2.ClH/c1-16(2)14-17-5-7-18(8-6-17)22(26)19-9-12-24(13-10-19)21(25)15-20-4-3-11-23-20;/h5-8,16,19-20,23H,3-4,9-15H2,1-2H3;1H
InChIKeyDETHHLNIYOQPHW-UHFFFAOYSA-N
XLogP3.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.97
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-methylpropyl)phenyl]-pyrrolidin-2-ylmethanone
CID 64868969
[4-(2-methylpropyl)phenyl]-[1-(morpholine-3-carbonyl)piperidin-4-yl]methanone
CID 119734536
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119708720
2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one
CID 119734570
2-pyrrolidin-2-yl-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride
CID 119787926
1-(azocan-1-yl)-2-pyrrolidin-2-ylethanone
CID 61372180
1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119738163
[4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone
CID 51115939
1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119698291
2-methyl-N-[1-(2-pyrrolidin-2-ylacetyl)piperidin-4-yl]propanamide;hydrochloride
CID 119734420
2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile
CID 60500740
N-benzyl-1-(2-pyrrolidin-2-ylacetyl)piperidine-4-carboxamide
CID 119692936

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride?
The IUPAC name of 1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride (CID 119734575) is 1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride.
What is the SMILES notation for 1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride?
The canonical SMILES for 1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride is CC(C)Cc1ccc(C(=O)C2CCN(C(=O)CC3CCCN3)CC2)cc1.Cl.
What is the InChIKey of 1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride?
The InChIKey is DETHHLNIYOQPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2.ClH/c1-16(2)14-17-5-7-18(8-6-17)22(26)19-9-12-24(13-10-19)21(25)15-20-4-3-11-23-20;/h5-8,16,19-20,23H,3-4,9-15H2,1-2H3;1H.
What are the key properties of 1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride?
1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride has a molecular weight of 392.97 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride is sourced from PubChem (CID 119734575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).