methyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate

C18H20N2O3 — CID 762582

IUPACmethyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(C(C)C)cc2N)cc1
InChIInChI=1S/C18H20N2O3/c1-11(2)14-8-9-16(15(19)10-14)20-17(21)12-4-6-13(7-5-12)18(22)23-3/h4-11H,19H2,1-3H3,(H,20,21)
InChIKeyGVXKPLWVYHDZKI-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.43
Rot. Bonds4

About methyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate

methyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate (PubChem CID 762582) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate
PubChem CID762582
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(C(C)C)cc2N)cc1
InChIInChI=1S/C18H20N2O3/c1-11(2)14-8-9-16(15(19)10-14)20-17(21)12-4-6-13(7-5-12)18(22)23-3/h4-11H,19H2,1-3H3,(H,20,21)
InChIKeyGVXKPLWVYHDZKI-UHFFFAOYSA-N
XLogP3.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate (CID 762582) is methyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc(C(C)C)cc2N)cc1.
What is the InChIKey of methyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate?
The InChIKey is GVXKPLWVYHDZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11(2)14-8-9-16(15(19)10-14)20-17(21)12-4-6-13(7-5-12)18(22)23-3/h4-11H,19H2,1-3H3,(H,20,21).
What are the key properties of methyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate?
methyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-4-propan-2-ylphenyl)carbamoyl]benzoate is sourced from PubChem (CID 762582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).