N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide

C23H26N4O4 — CID 42711616

IUPACN-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide
SMILESCCn1c(C(C)N(CC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIInChI=1S/C23H26N4O4/c1-5-25-21(24-20-9-7-6-8-19(20)23(25)29)16(4)26(14-15(2)3)22(28)17-10-12-18(13-11-17)27(30)31/h6-13,15-16H,5,14H2,1-4H3
InChIKeyVEPWMGQSXPHHLK-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.18
Rot. Bonds7

About N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide

N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide (PubChem CID 42711616) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide
PubChem CID42711616
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide
SMILESCCn1c(C(C)N(CC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIInChI=1S/C23H26N4O4/c1-5-25-21(24-20-9-7-6-8-19(20)23(25)29)16(4)26(14-15(2)3)22(28)17-10-12-18(13-11-17)27(30)31/h6-13,15-16H,5,14H2,1-4H3
InChIKeyVEPWMGQSXPHHLK-UHFFFAOYSA-N
XLogP4.18
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
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'}

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Related Compounds

N-butyl-4-nitro-N-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]benzamide
CID 42713290
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)butanamide
CID 42711613
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 42711344
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-N-propylbenzamide
CID 42711673
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide
CID 42716796
2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide
CID 42711720
N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide
CID 42722847
N-ethyl-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]naphthalene-1-carboxamide
CID 42711742
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-fluoro-N-(3-methylbutyl)benzamide
CID 42717672
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide
CID 42717668
4-chloro-N-ethyl-N-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]benzamide
CID 42713238
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-ethyl-4-methoxybenzamide
CID 42711179

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide?
The IUPAC name of N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide (CID 42711616) is N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide.
What is the SMILES notation for N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide?
The canonical SMILES for N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide is CCn1c(C(C)N(CC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O.
What is the InChIKey of N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide?
The InChIKey is VEPWMGQSXPHHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-5-25-21(24-20-9-7-6-8-19(20)23(25)29)16(4)26(14-15(2)3)22(28)17-10-12-18(13-11-17)27(30)31/h6-13,15-16H,5,14H2,1-4H3.
What are the key properties of N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide?
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide has a molecular weight of 422.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 42711616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).