N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide

C25H30N4O4 — CID 42716796

IUPACN-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)C(C)c1nc2ccccc2c(=O)n1CC
InChIInChI=1S/C25H30N4O4/c1-5-7-10-15-28(24(30)19-14-13-17(3)22(16-19)29(32)33)18(4)23-26-21-12-9-8-11-20(21)25(31)27(23)6-2/h8-9,11-14,16,18H,5-7,10,15H2,1-4H3
InChIKeyOZWIPYVXZZVULI-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.03
Rot. Bonds9

About N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide

N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide (PubChem CID 42716796) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide.

Molecular Properties

Compound NameN-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide
PubChem CID42716796
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC NameN-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)C(C)c1nc2ccccc2c(=O)n1CC
InChIInChI=1S/C25H30N4O4/c1-5-7-10-15-28(24(30)19-14-13-17(3)22(16-19)29(32)33)18(4)23-26-21-12-9-8-11-20(21)25(31)27(23)6-2/h8-9,11-14,16,18H,5-7,10,15H2,1-4H3
InChIKeyOZWIPYVXZZVULI-UHFFFAOYSA-N
XLogP5.03
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-4-methyl-N-propylbenzamide
CID 42711673
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-pentylhexanamide
CID 42716783
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide
CID 42716929
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 42711616
3,4-dichloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide
CID 42729100
ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate
CID 42711715
N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide
CID 42718794
N-(furan-2-ylmethyl)-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide
CID 42718118
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide
CID 16722317
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide
CID 42720685
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide?
The IUPAC name of N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide (CID 42716796) is N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide.
What is the SMILES notation for N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide?
The canonical SMILES for N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide is CCCCCN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)C(C)c1nc2ccccc2c(=O)n1CC.
What is the InChIKey of N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide?
The InChIKey is OZWIPYVXZZVULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-5-7-10-15-28(24(30)19-14-13-17(3)22(16-19)29(32)33)18(4)23-26-21-12-9-8-11-20(21)25(31)27(23)6-2/h8-9,11-14,16,18H,5-7,10,15H2,1-4H3.
What are the key properties of N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide?
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide has a molecular weight of 450.54 g/mol, XLogP of 5.03, 9 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]-4-methyl-3-nitro-N-pentylbenzamide is sourced from PubChem (CID 42716796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).