methyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate

C32H28N2O3 — CID 11477334

IUPACmethyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccccc1C#CCN(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C32H28N2O3/c1-24-18-20-27(21-19-24)33-31(35)29-16-8-9-17-30(29)34(23-25-11-4-3-5-12-25)22-10-14-26-13-6-7-15-28(26)32(36)37-2/h3-9,11-13,15-21H,22-23H2,1-2H3,(H,33,35)
InChIKeyVNSHSCMRQXXVJD-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.09
Rot. Bonds7

About methyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate

methyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate (PubChem CID 11477334) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate
PubChem CID11477334
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Namemethyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccccc1C#CCN(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C32H28N2O3/c1-24-18-20-27(21-19-24)33-31(35)29-16-8-9-17-30(29)34(23-25-11-4-3-5-12-25)22-10-14-26-13-6-7-15-28(26)32(36)37-2/h3-9,11-13,15-21H,22-23H2,1-2H3,(H,33,35)
InChIKeyVNSHSCMRQXXVJD-UHFFFAOYSA-N
XLogP6.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-(2-phenylethynyl)benzamide
CID 135017880
2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide
CID 102453859
2-[benzyl(methylsulfonyl)amino]-N-phenylbenzamide
CID 1106248
methyl 2-[methyl-[(4-methylphenyl)carbamoyl]amino]benzoate
CID 20787944
2-(N-benzylanilino)-N-(4-methylphenyl)acetamide
CID 109007221
methyl 2-amino-3-[benzyl(ethyl)amino]benzoate
CID 115544694
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)benzamide
CID 1107755
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethylphenyl)benzamide
CID 1106259
2-hex-1-ynyl-N-phenylbenzamide
CID 102337761
2-(dibenzylamino)-N-(4-methylphenyl)acetamide
CID 18870817
2-ethyl-N-(4-methylphenyl)benzamide
CID 20613365
1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
CID 56506522

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate?
The IUPAC name of methyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate (CID 11477334) is methyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate.
What is the SMILES notation for methyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate?
The canonical SMILES for methyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate is COC(=O)c1ccccc1C#CCN(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(C)cc1.
What is the InChIKey of methyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate?
The InChIKey is VNSHSCMRQXXVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-24-18-20-27(21-19-24)33-31(35)29-16-8-9-17-30(29)34(23-25-11-4-3-5-12-25)22-10-14-26-13-6-7-15-28(26)32(36)37-2/h3-9,11-13,15-21H,22-23H2,1-2H3,(H,33,35).
What are the key properties of methyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate?
methyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate has a molecular weight of 488.59 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[N-benzyl-2-[(4-methylphenyl)carbamoyl]anilino]prop-1-ynyl]benzoate is sourced from PubChem (CID 11477334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).