(E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide

C27H25N3O2 — CID 42711543

IUPAC(E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
SMILESCC(c1nc2ccccc2c(=O)n1C)N(Cc1ccccc1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C27H25N3O2/c1-20(26-28-24-16-10-9-15-23(24)27(32)29(26)2)30(19-22-13-7-4-8-14-22)25(31)18-17-21-11-5-3-6-12-21/h3-18,20H,19H2,1-2H3/b18-17+
InChIKeyOBMBFNISUZHETB-ISLYRVAYSA-N
MW423.52 g/mol
LogP4.74
Rot. Bonds6

About (E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide

(E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide (PubChem CID 42711543) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is (E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
PubChem CID42711543
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name(E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
SMILESCC(c1nc2ccccc2c(=O)n1C)N(Cc1ccccc1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C27H25N3O2/c1-20(26-28-24-16-10-9-15-23(24)27(32)29(26)2)30(19-22-13-7-4-8-14-22)25(31)18-17-21-11-5-3-6-12-21/h3-18,20H,19H2,1-2H3/b18-17+
InChIKeyOBMBFNISUZHETB-ISLYRVAYSA-N
XLogP4.74
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-butyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
CID 42711527
N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide
CID 42711039
(E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide
CID 42726527
N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-phenylacetamide
CID 42717045
N-ethyl-3,3-dimethyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]butanamide
CID 42711283
(E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 42717378
(E)-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide
CID 42727703
(E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide
CID 6298268
(E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide
CID 42717440
N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-propylhexanamide
CID 42711556
(E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide
CID 42722108
N-hexyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]heptanamide
CID 42711596

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide (CID 42711543) is (E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide is CC(c1nc2ccccc2c(=O)n1C)N(Cc1ccccc1)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide?
The InChIKey is OBMBFNISUZHETB-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-20(26-28-24-16-10-9-15-23(24)27(32)29(26)2)30(19-22-13-7-4-8-14-22)25(31)18-17-21-11-5-3-6-12-21/h3-18,20H,19H2,1-2H3/b18-17+.
What are the key properties of (E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide?
(E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide has a molecular weight of 423.52 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 42711543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).