N-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

C29H31N3O4 — CID 53301901

IUPACN-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
SMILESCOCCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C29H31N3O4/c1-21-9-11-22(12-10-21)19-31-26-8-4-3-7-25(26)28(34)32(29(31)35)20-23-13-15-24(16-14-23)27(33)30-17-5-6-18-36-2/h3-4,7-16H,5-6,17-20H2,1-2H3,(H,30,33)
InChIKeyMJIRBCSANABODN-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.72
Rot. Bonds10

About N-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

N-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (PubChem CID 53301901) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
PubChem CID53301901
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
SMILESCOCCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C29H31N3O4/c1-21-9-11-22(12-10-21)19-31-26-8-4-3-7-25(26)28(34)32(29(31)35)20-23-13-15-24(16-14-23)27(33)30-17-5-6-18-36-2/h3-4,7-16H,5-6,17-20H2,1-2H3,(H,30,33)
InChIKeyMJIRBCSANABODN-UHFFFAOYSA-N
XLogP3.72
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide 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

4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 22429968
4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide
CID 50793484
N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 15994809
4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide
CID 22429777
4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 50793489
4-[[6,7-dimethoxy-1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-phenylbenzamide
CID 50793351
4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide
CID 46247673
methyl 2-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]benzoate
CID 95917068
N-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 22429981
N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 50793305
3-[(2-chlorophenyl)methyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione
CID 15988071
N-[(2-chlorophenyl)methyl]-4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 22429984

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (CID 53301901) is N-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is COCCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C)cc3)c2=O)cc1.
What is the InChIKey of N-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The InChIKey is MJIRBCSANABODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-21-9-11-22(12-10-21)19-31-26-8-4-3-7-25(26)28(34)32(29(31)35)20-23-13-15-24(16-14-23)27(33)30-17-5-6-18-36-2/h3-4,7-16H,5-6,17-20H2,1-2H3,(H,30,33).
What are the key properties of N-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
N-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 485.58 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxybutyl)-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 53301901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).