methyl 4-anilino-4-(4-methylphenyl)but-2-ynoate

C18H17NO2 — CID 135025898

IUPACmethyl 4-anilino-4-(4-methylphenyl)but-2-ynoate
SMILESCOC(=O)C#CC(Nc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C18H17NO2/c1-14-8-10-15(11-9-14)17(12-13-18(20)21-2)19-16-6-4-3-5-7-16/h3-11,17,19H,1-2H3
InChIKeySVCZFJNPNULCAG-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.32
Rot. Bonds3

About methyl 4-anilino-4-(4-methylphenyl)but-2-ynoate

methyl 4-anilino-4-(4-methylphenyl)but-2-ynoate (PubChem CID 135025898) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-anilino-4-(4-methylphenyl)but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-anilino-4-(4-methylphenyl)but-2-ynoate
PubChem CID135025898
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Namemethyl 4-anilino-4-(4-methylphenyl)but-2-ynoate
SMILESCOC(=O)C#CC(Nc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C18H17NO2/c1-14-8-10-15(11-9-14)17(12-13-18(20)21-2)19-16-6-4-3-5-7-16/h3-11,17,19H,1-2H3
InChIKeySVCZFJNPNULCAG-UHFFFAOYSA-N
XLogP3.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-methylanilino)-4-phenylbut-2-ynoate
CID 135025787
methyl (3S)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375267
methyl (3R)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375266
methyl 4-[cyano-(4-methylanilino)methyl]benzoate
CID 60987647
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
N-(1,3-diphenylprop-2-ynyl)aniline
CID 11196846
3-(4-methylanilino)-1,3-diphenylpropan-1-one;hydrochloride
CID 2933530
2-(4-methoxyanilino)-1-(4-methylphenyl)-2-phenylethanol
CID 101146915
methyl (4R)-4-(4-bromophenyl)-4-hydroxybut-2-ynoate
CID 46184738
N-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline
CID 177466195
methyl 2-anilino-2-(3-methylphenyl)acetate
CID 54889768

Frequently Asked Questions

What is the IUPAC name of methyl 4-anilino-4-(4-methylphenyl)but-2-ynoate?
The IUPAC name of methyl 4-anilino-4-(4-methylphenyl)but-2-ynoate (CID 135025898) is methyl 4-anilino-4-(4-methylphenyl)but-2-ynoate.
What is the SMILES notation for methyl 4-anilino-4-(4-methylphenyl)but-2-ynoate?
The canonical SMILES for methyl 4-anilino-4-(4-methylphenyl)but-2-ynoate is COC(=O)C#CC(Nc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of methyl 4-anilino-4-(4-methylphenyl)but-2-ynoate?
The InChIKey is SVCZFJNPNULCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-14-8-10-15(11-9-14)17(12-13-18(20)21-2)19-16-6-4-3-5-7-16/h3-11,17,19H,1-2H3.
What are the key properties of methyl 4-anilino-4-(4-methylphenyl)but-2-ynoate?
methyl 4-anilino-4-(4-methylphenyl)but-2-ynoate has a molecular weight of 279.34 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilino-4-(4-methylphenyl)but-2-ynoate is sourced from PubChem (CID 135025898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).