N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide

C22H18N4O5 — CID 46496222

IUPACN-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C22H18N4O5/c1-31-20-7-2-4-15(12-20)14-23-25-22(28)16-8-10-18(11-9-16)24-21(27)17-5-3-6-19(13-17)26(29)30/h2-14H,1H3,(H,24,27)(H,25,28)/b23-14+
InChIKeyYZMJBTJRKNRJKZ-OEAKJJBVSA-N
MW418.41 g/mol
LogP3.62
Rot. Bonds7

About N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide

N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide (PubChem CID 46496222) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
PubChem CID46496222
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC NameN-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C22H18N4O5/c1-31-20-7-2-4-15(12-20)14-23-25-22(28)16-8-10-18(11-9-16)24-21(27)17-5-3-6-19(13-17)26(29)30/h2-14H,1H3,(H,24,27)(H,25,28)/b23-14+
InChIKeyYZMJBTJRKNRJKZ-OEAKJJBVSA-N
XLogP3.62
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496113
3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 171135919
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
4-[(4-fluorobenzoyl)amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 86809552
N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 171135939
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6435601
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide
CID 135957408
N-[(Z)-(3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6082995
N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 947524
N-[(3-methoxyphenyl)methylideneamino]-4-(methylamino)benzamide
CID 75306201
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 5373886

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide (CID 46496222) is N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide is COc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1.
What is the InChIKey of N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The InChIKey is YZMJBTJRKNRJKZ-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-31-20-7-2-4-15(12-20)14-23-25-22(28)16-8-10-18(11-9-16)24-21(27)17-5-3-6-19(13-17)26(29)30/h2-14H,1H3,(H,24,27)(H,25,28)/b23-14+.
What are the key properties of N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide has a molecular weight of 418.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 46496222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).