N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide

C23H21N3O5 — CID 18231124

IUPACN-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)cc1
InChIInChI=1S/C23H21N3O5/c1-3-31-19-13-11-18(12-14-19)24-22(27)16-7-9-17(10-8-16)25-23(28)20-5-4-6-21(15(20)2)26(29)30/h4-14H,3H2,1-2H3,(H,24,27)(H,25,28)
InChIKeySBUWVQOAMDOQLX-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.81
Rot. Bonds7

About N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide

N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide (PubChem CID 18231124) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide
PubChem CID18231124
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC NameN-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)cc1
InChIInChI=1S/C23H21N3O5/c1-3-31-19-13-11-18(12-14-19)24-22(27)16-7-9-17(10-8-16)25-23(28)20-5-4-6-21(15(20)2)26(29)30/h4-14H,3H2,1-2H3,(H,24,27)(H,25,28)
InChIKeySBUWVQOAMDOQLX-UHFFFAOYSA-N
XLogP4.81
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.81
H-Bond Donors ≤ 52
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-(4-ethoxyphenyl)-2-nitrobenzamide
CID 711444
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-methyl-3-nitrobenzamide
CID 32938409
propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17358306
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide
CID 26852102
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide
CID 889390
4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4948861
N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
CID 1363321
N'-(4-ethoxybenzoyl)-2-nitrobenzohydrazide
CID 4948668
N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 1324756

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide (CID 18231124) is N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide is CCOc1ccc(NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)cc1.
What is the InChIKey of N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is SBUWVQOAMDOQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-3-31-19-13-11-18(12-14-19)24-22(27)16-7-9-17(10-8-16)25-23(28)20-5-4-6-21(15(20)2)26(29)30/h4-14H,3H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide?
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide has a molecular weight of 419.44 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 18231124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).