(2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride

C20H32ClN3O — CID 120634783

IUPAC(2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride
SMILESCc1ccc(C(CNC(=O)[C@H]2CCN[C@@H](C)C2)N2CCCC2)cc1.Cl
InChIInChI=1S/C20H31N3O.ClH/c1-15-5-7-17(8-6-15)19(23-11-3-4-12-23)14-22-20(24)18-9-10-21-16(2)13-18;/h5-8,16,18-19,21H,3-4,9-14H2,1-2H3,(H,22,24);1H/t16-,18-,19?;/m0./s1
InChIKeyXZJIVRSCIWFMNS-GQSSIAEBSA-N
MW365.95 g/mol
LogP3.06
Rot. Bonds5

About (2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride

(2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120634783) has the molecular formula C20H32ClN3O and a molecular weight of 365.95 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride
PubChem CID120634783
Molecular FormulaC20H32ClN3O
Molecular Weight365.95 g/mol
Exact Mass365.22
IUPAC Name(2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride
SMILESCc1ccc(C(CNC(=O)[C@H]2CCN[C@@H](C)C2)N2CCCC2)cc1.Cl
InChIInChI=1S/C20H31N3O.ClH/c1-15-5-7-17(8-6-15)19(23-11-3-4-12-23)14-22-20(24)18-9-10-21-16(2)13-18;/h5-8,16,18-19,21H,3-4,9-14H2,1-2H3,(H,22,24);1H/t16-,18-,19?;/m0./s1
InChIKeyXZJIVRSCIWFMNS-GQSSIAEBSA-N
XLogP3.06
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.95
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120634641
(2S,4S)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylpiperidine-4-carboxamide
CID 120631213
(2S,4S)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631303
N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]morpholine-3-carboxamide;dihydrochloride
CID 119866459
N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclopentanecarboxamide
CID 7384699
(2S,4S)-N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylpiperidine-4-carboxamide
CID 120634306
N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,3-thiazolidine-4-carboxamide
CID 119866526
N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]cyclohexanecarboxamide
CID 51630213
N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide
CID 125440898
(2S,4S)-2-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 120631423
N-[(2R)-2-(4-fluorophenyl)-2-piperidin-1-ylethyl]cyclopentanecarboxamide
CID 124728232
2-(cyclopropylmethylamino)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 119866490

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride (CID 120634783) is (2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride is Cc1ccc(C(CNC(=O)[C@H]2CCN[C@@H](C)C2)N2CCCC2)cc1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is XZJIVRSCIWFMNS-GQSSIAEBSA-N. The full InChI is InChI=1S/C20H31N3O.ClH/c1-15-5-7-17(8-6-15)19(23-11-3-4-12-23)14-22-20(24)18-9-10-21-16(2)13-18;/h5-8,16,18-19,21H,3-4,9-14H2,1-2H3,(H,22,24);1H/t16-,18-,19?;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride?
(2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 365.95 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120634783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).