N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide

C22H18N4O6 — CID 17256776

IUPACN-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide
SMILESCc1c(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O6/c1-14-18(11-16(25(29)30)12-20(14)26(31)32)22(28)24-19-10-6-5-9-17(19)21(27)23-13-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,23,27)(H,24,28)
InChIKeyBPWPKZPOPZSCFH-UHFFFAOYSA-N
MW434.41 g/mol
LogP3.99
Rot. Bonds7

About N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide

N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide (PubChem CID 17256776) has the molecular formula C22H18N4O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide
PubChem CID17256776
Molecular FormulaC22H18N4O6
Molecular Weight434.41 g/mol
Exact Mass434.12
IUPAC NameN-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide
SMILESCc1c(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O6/c1-14-18(11-16(25(29)30)12-20(14)26(31)32)22(28)24-19-10-6-5-9-17(19)21(27)23-13-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,23,27)(H,24,28)
InChIKeyBPWPKZPOPZSCFH-UHFFFAOYSA-N
XLogP3.99
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
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-(2-bromophenyl)-2-methyl-3,5-dinitrobenzamide
CID 3296693
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]benzamide
CID 3656947
N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide
CID 4930570
N-[2-(ethylcarbamoyl)phenyl]-2-methyl-3-nitrobenzamide
CID 35361781
2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736202
N-[2-(ethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 4949361
N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
CID 3319172
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide
CID 66556358
N-[2-(benzylcarbamoyl)phenyl]-2,4-dimethoxybenzamide
CID 3662059

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide (CID 17256776) is N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide is Cc1c(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide?
The InChIKey is BPWPKZPOPZSCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6/c1-14-18(11-16(25(29)30)12-20(14)26(31)32)22(28)24-19-10-6-5-9-17(19)21(27)23-13-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide?
N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide has a molecular weight of 434.41 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 17256776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).