2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide

C25H32ClN3O — CID 52538581

IUPAC2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCC[C@H]2[C@@H]2CCCN(Cc3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C25H32ClN3O/c1-19-11-12-23(22(26)15-19)27-25(30)18-29-14-6-10-24(29)21-9-5-13-28(17-21)16-20-7-3-2-4-8-20/h2-4,7-8,11-12,15,21,24H,5-6,9-10,13-14,16-18H2,1H3,(H,27,30)/t21-,24+/m1/s1
InChIKeyZMFJFVWMLQEKEL-QPPBQGQZSA-N
MW426.00 g/mol
LogP4.96
Rot. Bonds6

About 2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide

2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide (PubChem CID 52538581) has the molecular formula C25H32ClN3O and a molecular weight of 426.00 g/mol. Its IUPAC name is 2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
PubChem CID52538581
Molecular FormulaC25H32ClN3O
Molecular Weight426.00 g/mol
Exact Mass425.22
IUPAC Name2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCC[C@H]2[C@@H]2CCCN(Cc3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C25H32ClN3O/c1-19-11-12-23(22(26)15-19)27-25(30)18-29-14-6-10-24(29)21-9-5-13-28(17-21)16-20-7-3-2-4-8-20/h2-4,7-8,11-12,15,21,24H,5-6,9-10,13-14,16-18H2,1H3,(H,27,30)/t21-,24+/m1/s1
InChIKeyZMFJFVWMLQEKEL-QPPBQGQZSA-N
XLogP4.96
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.00
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1-benzylpiperidin-3-yl)pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 47084616
2-[(2R)-2-[(3S)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-carbamoylacetamide
CID 124838805
N-(2-chloro-4-methylphenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119928409
2-[(2S)-2-[(3S)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 124732613
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide
CID 11931116
N-(2-chloro-4-methylphenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 2412165
N-(2-chloro-4-methylphenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688693
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 47070642
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(4-amino-2-methylphenyl)acetamide
CID 65319594
1-benzyl-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 43919133
N-(2-chloro-4-methylphenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444909
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 73144060

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide (CID 52538581) is 2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2CCC[C@H]2[C@@H]2CCCN(Cc3ccccc3)C2)c(Cl)c1.
What is the InChIKey of 2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide?
The InChIKey is ZMFJFVWMLQEKEL-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H32ClN3O/c1-19-11-12-23(22(26)15-19)27-25(30)18-29-14-6-10-24(29)21-9-5-13-28(17-21)16-20-7-3-2-4-8-20/h2-4,7-8,11-12,15,21,24H,5-6,9-10,13-14,16-18H2,1H3,(H,27,30)/t21-,24+/m1/s1.
What are the key properties of 2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide?
2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide has a molecular weight of 426.00 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 52538581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).