2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate

C21H23NO2 — CID 154717754

IUPAC2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate
SMILESCc1ccc(N[C@H](C#Cc2ccccc2)C(=O)OCC(C)C)cc1
InChIInChI=1S/C21H23NO2/c1-16(2)15-24-21(23)20(14-11-18-7-5-4-6-8-18)22-19-12-9-17(3)10-13-19/h4-10,12-13,16,20,22H,15H2,1-3H3/t20-/m1/s1
InChIKeyVYRQAXZDMJVCHX-HXUWFJFHSA-N
MW321.42 g/mol
LogP4.03
Rot. Bonds5

About 2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate

2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate (PubChem CID 154717754) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate.

Molecular Properties

Compound Name2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate
PubChem CID154717754
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate
SMILESCc1ccc(N[C@H](C#Cc2ccccc2)C(=O)OCC(C)C)cc1
InChIInChI=1S/C21H23NO2/c1-16(2)15-24-21(23)20(14-11-18-7-5-4-6-8-18)22-19-12-9-17(3)10-13-19/h4-10,12-13,16,20,22H,15H2,1-3H3/t20-/m1/s1
InChIKeyVYRQAXZDMJVCHX-HXUWFJFHSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate
CID 154718066
2-methylpropyl acetate;toluene
CID 19602176
methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate
CID 102149335
methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate
CID 134846051
[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate
CID 175039383
2-methylpropyl (6S)-4-methyl-2-(4-methylanilino)-6-phenylcyclohexa-1,3-diene-1-carboxylate
CID 95167392
2-methylpropyl (2S)-2-(4-chloroanilino)propanoate
CID 54074575
methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate
CID 11301080
phenyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
CID 87373079
1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
CID 102286011
methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate?
The IUPAC name of 2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate (CID 154717754) is 2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate.
What is the SMILES notation for 2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate?
The canonical SMILES for 2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate is Cc1ccc(N[C@H](C#Cc2ccccc2)C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate?
The InChIKey is VYRQAXZDMJVCHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23NO2/c1-16(2)15-24-21(23)20(14-11-18-7-5-4-6-8-18)22-19-12-9-17(3)10-13-19/h4-10,12-13,16,20,22H,15H2,1-3H3/t20-/m1/s1.
What are the key properties of 2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate?
2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate has a molecular weight of 321.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate is sourced from PubChem (CID 154717754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).