methyl 4-(3-methylanilino)-4-phenylbut-2-ynoate

C18H17NO2 — CID 135025787

IUPACmethyl 4-(3-methylanilino)-4-phenylbut-2-ynoate
SMILESCOC(=O)C#CC(Nc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-14-7-6-10-16(13-14)19-17(11-12-18(20)21-2)15-8-4-3-5-9-15/h3-10,13,17,19H,1-2H3
InChIKeyRVKFRODJDHCYTN-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.32
Rot. Bonds3

About methyl 4-(3-methylanilino)-4-phenylbut-2-ynoate

methyl 4-(3-methylanilino)-4-phenylbut-2-ynoate (PubChem CID 135025787) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-(3-methylanilino)-4-phenylbut-2-ynoate.

Molecular Properties

Compound Namemethyl 4-(3-methylanilino)-4-phenylbut-2-ynoate
PubChem CID135025787
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Namemethyl 4-(3-methylanilino)-4-phenylbut-2-ynoate
SMILESCOC(=O)C#CC(Nc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-14-7-6-10-16(13-14)19-17(11-12-18(20)21-2)15-8-4-3-5-9-15/h3-10,13,17,19H,1-2H3
InChIKeyRVKFRODJDHCYTN-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-anilino-4-(4-methylphenyl)but-2-ynoate
CID 135025898
methyl 2-anilino-2-(3-methylphenyl)acetate
CID 54889768
N-[(1R)-1-(3-methylphenyl)-3-phenylprop-2-ynyl]aniline
CID 102188659
(3R)-3-(3-methylanilino)-1,3-diphenylpropan-1-one
CID 122397451
(2S)-2-(3-methylanilino)propanoic acid
CID 7148356
2-(2-methoxyphenyl)-2-(3-methylanilino)acetic acid
CID 60993074
methyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate
CID 132560929
N,N-dimethyl-2-(3-methylanilino)propanamide
CID 43085843
4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid
CID 116502022
methyl 2-(2-bromophenyl)-2-(3-methylanilino)acetate
CID 60993931
methyl 2-(4-fluorophenyl)-2-(3-methylanilino)acetate
CID 60993493
2-(4-bromophenyl)-2-(3-methylanilino)acetic acid
CID 54890845

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylanilino)-4-phenylbut-2-ynoate?
The IUPAC name of methyl 4-(3-methylanilino)-4-phenylbut-2-ynoate (CID 135025787) is methyl 4-(3-methylanilino)-4-phenylbut-2-ynoate.
What is the SMILES notation for methyl 4-(3-methylanilino)-4-phenylbut-2-ynoate?
The canonical SMILES for methyl 4-(3-methylanilino)-4-phenylbut-2-ynoate is COC(=O)C#CC(Nc1cccc(C)c1)c1ccccc1.
What is the InChIKey of methyl 4-(3-methylanilino)-4-phenylbut-2-ynoate?
The InChIKey is RVKFRODJDHCYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-14-7-6-10-16(13-14)19-17(11-12-18(20)21-2)15-8-4-3-5-9-15/h3-10,13,17,19H,1-2H3.
What are the key properties of methyl 4-(3-methylanilino)-4-phenylbut-2-ynoate?
methyl 4-(3-methylanilino)-4-phenylbut-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-(3-methylanilino)-4-phenylbut-2-ynoate is sourced from PubChem (CID 135025787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).