(2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide

C26H28ClN3O3 — CID 27245811

IUPAC(2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)[C@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C26H28ClN3O3/c1-17-10-11-18(2)21(14-17)29-26(32)25(19-8-6-5-7-9-19)30(3)16-24(31)28-22-15-20(27)12-13-23(22)33-4/h5-15,25H,16H2,1-4H3,(H,28,31)(H,29,32)/t25-/m0/s1
InChIKeyQTXCSTDDMVUVFI-VWLOTQADSA-N
MW465.98 g/mol
LogP5.22
Rot. Bonds8

About (2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide

(2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 27245811) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
PubChem CID27245811
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name(2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)[C@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C26H28ClN3O3/c1-17-10-11-18(2)21(14-17)29-26(32)25(19-8-6-5-7-9-19)30(3)16-24(31)28-22-15-20(27)12-13-23(22)33-4/h5-15,25H,16H2,1-4H3,(H,28,31)(H,29,32)/t25-/m0/s1
InChIKeyQTXCSTDDMVUVFI-VWLOTQADSA-N
XLogP5.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2-methoxy-5-methylphenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]-2-phenylacetamide
CID 8516586
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2-fluorophenyl)propanamide
CID 51167338
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 4882071
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)acetamide
CID 45373328
N-benzyl-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 51167337
2-[acetyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113158224
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 2278594
(2R)-N-(5-chloro-2-methoxyphenyl)-2-methoxy-2-phenylacetamide
CID 815936
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]propanamide
CID 8004337
N-(5-chloro-2-methoxyphenyl)-2-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]acetamide
CID 9438210
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 55430628
N-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 47877577

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide (CID 27245811) is (2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide is COc1ccc(Cl)cc1NC(=O)CN(C)[C@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The InChIKey is QTXCSTDDMVUVFI-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-17-10-11-18(2)21(14-17)29-26(32)25(19-8-6-5-7-9-19)30(3)16-24(31)28-22-15-20(27)12-13-23(22)33-4/h5-15,25H,16H2,1-4H3,(H,28,31)(H,29,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
(2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 465.98 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 27245811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).