(2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide

C18H17ClN2O — CID 9357599

IUPAC(2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide
SMILESC#CCN[C@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1
InChIInChI=1S/C18H17ClN2O/c1-3-11-20-17(14-7-5-4-6-8-14)18(22)21-15-10-9-13(2)16(19)12-15/h1,4-10,12,17,20H,11H2,2H3,(H,21,22)/t17-/m0/s1
InChIKeyCHLMQTJDMXUOAT-KRWDZBQOSA-N
MW312.80 g/mol
LogP3.55
Rot. Bonds5

About (2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide

(2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide (PubChem CID 9357599) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide
PubChem CID9357599
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name(2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide
SMILESC#CCN[C@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1
InChIInChI=1S/C18H17ClN2O/c1-3-11-20-17(14-7-5-4-6-8-14)18(22)21-15-10-9-13(2)16(19)12-15/h1,4-10,12,17,20H,11H2,2H3,(H,21,22)/t17-/m0/s1
InChIKeyCHLMQTJDMXUOAT-KRWDZBQOSA-N
XLogP3.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3-chloro-4-methylphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]-2-phenylacetamide
CID 2442322
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
(2R)-N-(3-chloro-4-methylphenyl)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-phenylacetamide
CID 8918904
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium
CID 2108164
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 2565303
N-(3-chloro-4-methylphenyl)-2-(2-hydroxyethylamino)propanamide
CID 82358486
N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide
CID 163890695
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
N-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]benzamide
CID 24638933
3-[[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]amino]-N-cyclopropylbenzamide
CID 41081211
(2R)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 2442837

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide?
The IUPAC name of (2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide (CID 9357599) is (2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide is C#CCN[C@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1.
What is the InChIKey of (2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide?
The InChIKey is CHLMQTJDMXUOAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-3-11-20-17(14-7-5-4-6-8-14)18(22)21-15-10-9-13(2)16(19)12-15/h1,4-10,12,17,20H,11H2,2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide?
(2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide has a molecular weight of 312.80 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 9357599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).