methyl 4-anilino-4-cyano-4-phenylbutanoate

C18H18N2O2 — CID 162403040

IUPACmethyl 4-anilino-4-cyano-4-phenylbutanoate
SMILESCOC(=O)CCC(C#N)(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H18N2O2/c1-22-17(21)12-13-18(14-19,15-8-4-2-5-9-15)20-16-10-6-3-7-11-16/h2-11,20H,12-13H2,1H3
InChIKeyUAVONSPRQNRADC-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.47
Rot. Bonds6

About methyl 4-anilino-4-cyano-4-phenylbutanoate

methyl 4-anilino-4-cyano-4-phenylbutanoate (PubChem CID 162403040) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 4-anilino-4-cyano-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-anilino-4-cyano-4-phenylbutanoate
PubChem CID162403040
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Namemethyl 4-anilino-4-cyano-4-phenylbutanoate
SMILESCOC(=O)CCC(C#N)(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H18N2O2/c1-22-17(21)12-13-18(14-19,15-8-4-2-5-9-15)20-16-10-6-3-7-11-16/h2-11,20H,12-13H2,1H3
InChIKeyUAVONSPRQNRADC-UHFFFAOYSA-N
XLogP3.47
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-anilino-4-cyano-4-phenylbutanoate?
The IUPAC name of methyl 4-anilino-4-cyano-4-phenylbutanoate (CID 162403040) is methyl 4-anilino-4-cyano-4-phenylbutanoate.
What is the SMILES notation for methyl 4-anilino-4-cyano-4-phenylbutanoate?
The canonical SMILES for methyl 4-anilino-4-cyano-4-phenylbutanoate is COC(=O)CCC(C#N)(Nc1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-anilino-4-cyano-4-phenylbutanoate?
The InChIKey is UAVONSPRQNRADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-22-17(21)12-13-18(14-19,15-8-4-2-5-9-15)20-16-10-6-3-7-11-16/h2-11,20H,12-13H2,1H3.
What are the key properties of methyl 4-anilino-4-cyano-4-phenylbutanoate?
methyl 4-anilino-4-cyano-4-phenylbutanoate has a molecular weight of 294.35 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilino-4-cyano-4-phenylbutanoate is sourced from PubChem (CID 162403040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).