[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone

C29H33ClN2O3 — CID 57053086

IUPAC[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC[C@H](NCCc3ccc(Cl)cc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C29H33ClN2O3/c1-34-27-17-23(18-28(20-27)35-2)29(33)32-15-13-25(19-26(32)16-22-6-4-3-5-7-22)31-14-12-21-8-10-24(30)11-9-21/h3-11,17-18,20,25-26,31H,12-16,19H2,1-2H3/t25-,26-/m0/s1
InChIKeyRKQFESODPVHBSS-UIOOFZCWSA-N
MW493.05 g/mol
LogP5.41
Rot. Bonds9

About [(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone

[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 57053086) has the molecular formula C29H33ClN2O3 and a molecular weight of 493.05 g/mol. Its IUPAC name is [(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID57053086
Molecular FormulaC29H33ClN2O3
Molecular Weight493.05 g/mol
Exact Mass492.22
IUPAC Name[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC[C@H](NCCc3ccc(Cl)cc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C29H33ClN2O3/c1-34-27-17-23(18-28(20-27)35-2)29(33)32-15-13-25(19-26(32)16-22-6-4-3-5-7-22)31-14-12-21-8-10-24(30)11-9-21/h3-11,17-18,20,25-26,31H,12-16,19H2,1-2H3/t25-,26-/m0/s1
InChIKeyRKQFESODPVHBSS-UIOOFZCWSA-N
XLogP5.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851591
[(2R,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851576
[(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 57158624
[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57031360
[(2S,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57261989
[(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57259688
[(2S,4S)-2-benzyl-4-[(4-chlorophenyl)methylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851598
[(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57002073
N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-dichlorobenzoyl)piperidin-4-yl]acetamide
CID 54003797
N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide
CID 56983424
[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 57042465
[(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57167688

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 57053086) is [(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CC[C@H](NCCc3ccc(Cl)cc3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of [(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is RKQFESODPVHBSS-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H33ClN2O3/c1-34-27-17-23(18-28(20-27)35-2)29(33)32-15-13-25(19-26(32)16-22-6-4-3-5-7-22)31-14-12-21-8-10-24(30)11-9-21/h3-11,17-18,20,25-26,31H,12-16,19H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of [(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone?
[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 493.05 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 57053086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).