N-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide

C27H25ClN4O4 — CID 42712049

IUPACN-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide
SMILESCCC(c1nc2ccccc2c(=O)n1CC)N(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C27H25ClN4O4/c1-3-24(25-29-23-13-9-8-12-21(23)27(34)30(25)4-2)31(17-18-10-6-5-7-11-18)26(33)20-15-14-19(32(35)36)16-22(20)28/h5-16,24H,3-4,17H2,1-2H3
InChIKeyNCYDPDNTWJITIJ-UHFFFAOYSA-N
MW504.97 g/mol
LogP5.77
Rot. Bonds8

About N-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide

N-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide (PubChem CID 42712049) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide
PubChem CID42712049
Molecular FormulaC27H25ClN4O4
Molecular Weight504.97 g/mol
Exact Mass504.16
IUPAC NameN-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide
SMILESCCC(c1nc2ccccc2c(=O)n1CC)N(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C27H25ClN4O4/c1-3-24(25-29-23-13-9-8-12-21(23)27(34)30(25)4-2)31(17-18-10-6-5-7-11-18)26(33)20-15-14-19(32(35)36)16-22(20)28/h5-16,24H,3-4,17H2,1-2H3
InChIKeyNCYDPDNTWJITIJ-UHFFFAOYSA-N
XLogP5.77
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 55.77
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'}

Analyze N-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide 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-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide
CID 42723340
2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide
CID 42711720
2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide
CID 3343072
2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide
CID 3296835
2,4-dichloro-N-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]-N-propylbenzamide
CID 42711898
3-benzyl-1-butyl-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42712976
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 42711616
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-N-(3-methylbutyl)naphthalene-1-carboxamide
CID 42717035
2,4-dichloro-N-[2-(dimethylamino)ethyl]-N-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]benzamide
CID 42714610
1-benzyl-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(4-ethylphenyl)urea
CID 42713065
2,4-dichloro-N-ethyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42722668
N-ethyl-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-phenylmethoxyacetamide
CID 42712126

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide?
The IUPAC name of N-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide (CID 42712049) is N-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide.
What is the SMILES notation for N-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide?
The canonical SMILES for N-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide is CCC(c1nc2ccccc2c(=O)n1CC)N(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide?
The InChIKey is NCYDPDNTWJITIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-3-24(25-29-23-13-9-8-12-21(23)27(34)30(25)4-2)31(17-18-10-6-5-7-11-18)26(33)20-15-14-19(32(35)36)16-22(20)28/h5-16,24H,3-4,17H2,1-2H3.
What are the key properties of N-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide?
N-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide has a molecular weight of 504.97 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide is sourced from PubChem (CID 42712049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).