N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

C23H18N4O4 — CID 135738052

IUPACN-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESO=C(c1ccccc1[N+](=O)[O-])N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H18N4O4/c28-22-17-10-4-6-12-19(17)24-21(25-22)15-26(14-16-8-2-1-3-9-16)23(29)18-11-5-7-13-20(18)27(30)31/h1-13H,14-15H2,(H,24,25,28)
InChIKeyMNKAWXUYHZNDPL-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.67
Rot. Bonds6

About N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (PubChem CID 135738052) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
PubChem CID135738052
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC NameN-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESO=C(c1ccccc1[N+](=O)[O-])N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H18N4O4/c28-22-17-10-4-6-12-19(17)24-21(25-22)15-26(14-16-8-2-1-3-9-16)23(29)18-11-5-7-13-20(18)27(30)31/h1-13H,14-15H2,(H,24,25,28)
InChIKeyMNKAWXUYHZNDPL-UHFFFAOYSA-N
XLogP3.67
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
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-benzyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135478220
N-benzyl-2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135478145
N-benzyl-2-methoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738056
N-benzyl-2,5-dichloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738069
N-benzyl-2-(difluoromethoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738144
N-ethyl-3-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135848570
N-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135938102
N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135910063
N-benzyl-6-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-3-carboxamide
CID 135697704
N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738108
N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135881882
4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135893643

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The IUPAC name of N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (CID 135738052) is N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.
What is the SMILES notation for N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The canonical SMILES for N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is O=C(c1ccccc1[N+](=O)[O-])N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The InChIKey is MNKAWXUYHZNDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c28-22-17-10-4-6-12-19(17)24-21(25-22)15-26(14-16-8-2-1-3-9-16)23(29)18-11-5-7-13-20(18)27(30)31/h1-13H,14-15H2,(H,24,25,28).
What are the key properties of N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide has a molecular weight of 414.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is sourced from PubChem (CID 135738052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).