N-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide

C24H20N4O3 — CID 90655960

IUPACN-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide
SMILESCCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIInChI=1S/C24H20N4O3/c1-2-27(16-17-12-14-19(15-13-17)28(30)31)24(29)23-25-21-11-7-6-10-20(21)22(26-23)18-8-4-3-5-9-18/h3-15H,2,16H2,1H3
InChIKeyZXTDTAIGNMHNSS-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.87
Rot. Bonds6

About N-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide

N-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide (PubChem CID 90655960) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide
PubChem CID90655960
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC NameN-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide
SMILESCCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIInChI=1S/C24H20N4O3/c1-2-27(16-17-12-14-19(15-13-17)28(30)31)24(29)23-25-21-11-7-6-10-20(21)22(26-23)18-8-4-3-5-9-18/h3-15H,2,16H2,1H3
InChIKeyZXTDTAIGNMHNSS-UHFFFAOYSA-N
XLogP4.87
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide
CID 86300659
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55593643
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001
N-ethyl-2-methoxy-5-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 137301747
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
(2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide
CID 66568438
6-[(4-nitrophenyl)methyl]phenanthridine
CID 154722212
4-phenylquinazoline-2-carboxamide
CID 14528191
4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide
CID 3100260
3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one
CID 541184
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
2-methyl-6-(4-nitrophenyl)phenanthridine
CID 11995600

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide?
The IUPAC name of N-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide (CID 90655960) is N-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide?
The canonical SMILES for N-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide is CCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1.
What is the InChIKey of N-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide?
The InChIKey is ZXTDTAIGNMHNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-2-27(16-17-12-14-19(15-13-17)28(30)31)24(29)23-25-21-11-7-6-10-20(21)22(26-23)18-8-4-3-5-9-18/h3-15H,2,16H2,1H3.
What are the key properties of N-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide?
N-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide is sourced from PubChem (CID 90655960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).