N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide

C18H15N3O — CID 162528250

IUPACN-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2ccc3cnc(C)nc3c2)c1
InChIInChI=1S/C18H15N3O/c1-3-18(22)21-16-6-4-5-13(9-16)14-7-8-15-11-19-12(2)20-17(15)10-14/h3-11H,1H2,2H3,(H,21,22)
InChIKeyIBVXNMCQJDBEKL-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.73
Rot. Bonds3

About N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide

N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide (PubChem CID 162528250) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide
PubChem CID162528250
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC NameN-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2ccc3cnc(C)nc3c2)c1
InChIInChI=1S/C18H15N3O/c1-3-18(22)21-16-6-4-5-13(9-16)14-7-8-15-11-19-12(2)20-17(15)10-14/h3-11H,1H2,2H3,(H,21,22)
InChIKeyIBVXNMCQJDBEKL-UHFFFAOYSA-N
XLogP3.73
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide (CID 162528250) is N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2ccc3cnc(C)nc3c2)c1.
What is the InChIKey of N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide?
The InChIKey is IBVXNMCQJDBEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-3-18(22)21-16-6-4-5-13(9-16)14-7-8-15-11-19-12(2)20-17(15)10-14/h3-11H,1H2,2H3,(H,21,22).
What are the key properties of N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide?
N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide has a molecular weight of 289.34 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 162528250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).