(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide

C29H35N3O — CID 40811390

IUPAC(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](NCc2ccccc2CN2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C29H35N3O/c1-22-15-16-23(2)27(19-22)31-29(33)28(24-11-5-3-6-12-24)30-20-25-13-7-8-14-26(25)21-32-17-9-4-10-18-32/h3,5-8,11-16,19,28,30H,4,9-10,17-18,20-21H2,1-2H3,(H,31,33)/t28-/m0/s1
InChIKeyPGDZJCISDVQEPM-NDEPHWFRSA-N
MW441.62 g/mol
LogP5.76
Rot. Bonds8

About (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide

(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide (PubChem CID 40811390) has the molecular formula C29H35N3O and a molecular weight of 441.62 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide
PubChem CID40811390
Molecular FormulaC29H35N3O
Molecular Weight441.62 g/mol
Exact Mass441.28
IUPAC Name(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](NCc2ccccc2CN2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C29H35N3O/c1-22-15-16-23(2)27(19-22)31-29(33)28(24-11-5-3-6-12-24)30-20-25-13-7-8-14-26(25)21-32-17-9-4-10-18-32/h3,5-8,11-16,19,28,30H,4,9-10,17-18,20-21H2,1-2H3,(H,31,33)/t28-/m0/s1
InChIKeyPGDZJCISDVQEPM-NDEPHWFRSA-N
XLogP5.76
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylamino]-2-phenylacetamide
CID 7928830
N-(2,5-dimethylphenyl)-2-phenyl-2-(propylamino)acetamide
CID 4781429
(2R)-N-(2,5-dimethylphenyl)-2-(2-methylpropylamino)-2-phenylacetamide
CID 2396119
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41143433
2-[(1-benzylpiperidin-4-yl)amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 4795826
(2R)-N-(2,5-dimethylphenyl)-2-(4-methylanilino)-2-phenylacetamide
CID 7778075
N-(2,5-dimethylphenyl)-2-phenyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17432882
(2R)-N-(2,5-dimethylphenyl)-2-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-2-phenylacetamide
CID 41436019
(2R)-N-(2,5-dimethylphenyl)-2-(4-ethylanilino)-2-phenylacetamide
CID 7928697
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
CID 42972853
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 92509537
N-(2,5-dimethylphenyl)-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 4848816

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide?
The IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide (CID 40811390) is (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide.
What is the SMILES notation for (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide?
The canonical SMILES for (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide is Cc1ccc(C)c(NC(=O)[C@@H](NCc2ccccc2CN2CCCCC2)c2ccccc2)c1.
What is the InChIKey of (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide?
The InChIKey is PGDZJCISDVQEPM-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H35N3O/c1-22-15-16-23(2)27(19-22)31-29(33)28(24-11-5-3-6-12-24)30-20-25-13-7-8-14-26(25)21-32-17-9-4-10-18-32/h3,5-8,11-16,19,28,30H,4,9-10,17-18,20-21H2,1-2H3,(H,31,33)/t28-/m0/s1.
What are the key properties of (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide?
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide has a molecular weight of 441.62 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide is sourced from PubChem (CID 40811390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).