[(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone

C32H40N2O3 — CID 57259688

IUPAC[(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCOc1ccc(OC)c(CCCN[C@H]2CCN(C(=O)c3cc(C)cc(C)c3)[C@H](Cc3ccccc3)C2)c1
InChIInChI=1S/C32H40N2O3/c1-23-17-24(2)19-27(18-23)32(35)34-16-14-28(22-29(34)20-25-9-6-5-7-10-25)33-15-8-11-26-21-30(36-3)12-13-31(26)37-4/h5-7,9-10,12-13,17-19,21,28-29,33H,8,11,14-16,20,22H2,1-4H3/t28-,29+/m0/s1
InChIKeyUMYHLOIKGLSKPP-URLMMPGGSA-N
MW500.68 g/mol
LogP5.76
Rot. Bonds10

About [(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone

[(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 57259688) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is [(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID57259688
Molecular FormulaC32H40N2O3
Molecular Weight500.68 g/mol
Exact Mass500.30
IUPAC Name[(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCOc1ccc(OC)c(CCCN[C@H]2CCN(C(=O)c3cc(C)cc(C)c3)[C@H](Cc3ccccc3)C2)c1
InChIInChI=1S/C32H40N2O3/c1-23-17-24(2)19-27(18-23)32(35)34-16-14-28(22-29(34)20-25-9-6-5-7-10-25)33-15-8-11-26-21-30(36-3)12-13-31(26)37-4/h5-7,9-10,12-13,17-19,21,28-29,33H,8,11,14-16,20,22H2,1-4H3/t28-,29+/m0/s1
InChIKeyUMYHLOIKGLSKPP-URLMMPGGSA-N
XLogP5.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57002073
[(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57065829
[(2R,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57185217
[(2S,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57261989
[(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
[(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-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 57053086
(3,5-dimethylphenyl)-[2-[(3-methoxyphenyl)methyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]methanone
CID 54132236
[(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 67702793
[(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57019367
[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57011750
N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide
CID 56983424

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone (CID 57259688) is [(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone is COc1ccc(OC)c(CCCN[C@H]2CCN(C(=O)c3cc(C)cc(C)c3)[C@H](Cc3ccccc3)C2)c1.
What is the InChIKey of [(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is UMYHLOIKGLSKPP-URLMMPGGSA-N. The full InChI is InChI=1S/C32H40N2O3/c1-23-17-24(2)19-27(18-23)32(35)34-16-14-28(22-29(34)20-25-9-6-5-7-10-25)33-15-8-11-26-21-30(36-3)12-13-31(26)37-4/h5-7,9-10,12-13,17-19,21,28-29,33H,8,11,14-16,20,22H2,1-4H3/t28-,29+/m0/s1.
What are the key properties of [(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
[(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 500.68 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 57259688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).