N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

C21H22N4O4 — CID 55373741

IUPACN-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCC(C)CC(NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)c1ccccc1
InChIInChI=1S/C21H22N4O4/c1-14(2)10-18(15-6-4-3-5-7-15)23-20(26)12-24-13-22-19-11-16(25(28)29)8-9-17(19)21(24)27/h3-9,11,13-14,18H,10,12H2,1-2H3,(H,23,26)
InChIKeyHCWBAZCENYZFHB-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.21
Rot. Bonds7

About N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 55373741) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID55373741
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCC(C)CC(NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)c1ccccc1
InChIInChI=1S/C21H22N4O4/c1-14(2)10-18(15-6-4-3-5-7-15)23-20(26)12-24-13-22-19-11-16(25(28)29)8-9-17(19)21(24)27/h3-9,11,13-14,18H,10,12H2,1-2H3,(H,23,26)
InChIKeyHCWBAZCENYZFHB-UHFFFAOYSA-N
XLogP3.21
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide 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

N-(3,3-diphenylpropyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2540751
2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide
CID 7534754
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 51286317
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 8607668
N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8632535
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084
N-(2-tert-butylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2485179
N-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295
N-cyclopropyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 5131642
2-(6-nitro-4-oxoquinazolin-3-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 51286316
N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3527118

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 55373741) is N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is CC(C)CC(NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)c1ccccc1.
What is the InChIKey of N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is HCWBAZCENYZFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-14(2)10-18(15-6-4-3-5-7-15)23-20(26)12-24-13-22-19-11-16(25(28)29)8-9-17(19)21(24)27/h3-9,11,13-14,18H,10,12H2,1-2H3,(H,23,26).
What are the key properties of N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 394.43 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 55373741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).