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

C29H34N2O — CID 67702793

IUPAC[(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCCc1ccccc1N[C@H]1CCN(C(=O)c2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C29H34N2O/c1-4-24-12-8-9-13-28(24)30-26-14-15-31(27(20-26)19-23-10-6-5-7-11-23)29(32)25-17-21(2)16-22(3)18-25/h5-13,16-18,26-27,30H,4,14-15,19-20H2,1-3H3/t26-,27-/m0/s1
InChIKeyYXVCVEVVPDIWBN-SVBPBHIXSA-N
MW426.60 g/mol
LogP6.19
Rot. Bonds6

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

[(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 67702793) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is [(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID67702793
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC Name[(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCCc1ccccc1N[C@H]1CCN(C(=O)c2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C29H34N2O/c1-4-24-12-8-9-13-28(24)30-26-14-15-31(27(20-26)19-23-10-6-5-7-11-23)29(32)25-17-21(2)16-22(3)18-25/h5-13,16-18,26-27,30H,4,14-15,19-20H2,1-3H3/t26-,27-/m0/s1
InChIKeyYXVCVEVVPDIWBN-SVBPBHIXSA-N
XLogP6.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(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
[(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57019367
[(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-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57011750
[(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57065829
[(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57002073
[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57031360
[(2S,4S)-4-(4-aminopiperidin-1-yl)-2-benzylpiperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 86756203
[(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57259688
[(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57161044
1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea
CID 57238379

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone (CID 67702793) is [(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone is CCc1ccccc1N[C@H]1CCN(C(=O)c2cc(C)cc(C)c2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of [(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is YXVCVEVVPDIWBN-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H34N2O/c1-4-24-12-8-9-13-28(24)30-26-14-15-31(27(20-26)19-23-10-6-5-7-11-23)29(32)25-17-21(2)16-22(3)18-25/h5-13,16-18,26-27,30H,4,14-15,19-20H2,1-3H3/t26-,27-/m0/s1.
What are the key properties of [(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
[(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 426.60 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 67702793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).