3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C31H34N4O3 — CID 126309251

IUPAC3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
SMILESC=CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O
InChIInChI=1S/C31H34N4O3/c1-8-15-38-28-17-23(34(5)6)14-13-22(28)19-32-35-30(33-27-12-10-9-11-24(27)31(35)36)26-18-25(20(2)3)29(37-7)16-21(26)4/h8-14,16-20H,1,15H2,2-7H3
InChIKeyLLBDACGYESLUDU-UHFFFAOYSA-N
MW510.64 g/mol
LogP6.02
Rot. Bonds9

About 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126309251) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
PubChem CID126309251
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Name3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
SMILESC=CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O
InChIInChI=1S/C31H34N4O3/c1-8-15-38-28-17-23(34(5)6)14-13-22(28)19-32-35-30(33-27-12-10-9-11-24(27)31(35)36)26-18-25(20(2)3)29(37-7)16-21(26)4/h8-14,16-20H,1,15H2,2-7H3
InChIKeyLLBDACGYESLUDU-UHFFFAOYSA-N
XLogP6.02
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126302098
ethyl (2R)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126302095
3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 137125738
3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126282046
N-(4-chlorophenyl)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126298456
3-[(2,4-dimethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126284871
3-[[2-[(2,4-dichlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126291782
3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126288888
2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
CID 126287182
3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126304589
3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126309978
3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126301484

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The IUPAC name of 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126309251) is 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The canonical SMILES for 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is C=CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O.
What is the InChIKey of 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The InChIKey is LLBDACGYESLUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-8-15-38-28-17-23(34(5)6)14-13-22(28)19-32-35-30(33-27-12-10-9-11-24(27)31(35)36)26-18-25(20(2)3)29(37-7)16-21(26)4/h8-14,16-20H,1,15H2,2-7H3.
What are the key properties of 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 510.64 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126309251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).