1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide

C22H18N4O8 — CID 4588723

IUPAC1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1
InChIInChI=1S/C22H18N4O8/c1-33-19-11-15(25(29)30)6-8-17(19)23-21(27)13-4-3-5-14(10-13)22(28)24-18-9-7-16(26(31)32)12-20(18)34-2/h3-12H,1-2H3,(H,23,27)(H,24,28)
InChIKeyPHASAJJOVHFKLN-UHFFFAOYSA-N
MW466.41 g/mol
LogP4.02
Rot. Bonds8

About 1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide

1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide (PubChem CID 4588723) has the molecular formula C22H18N4O8 and a molecular weight of 466.41 g/mol. Its IUPAC name is 1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
PubChem CID4588723
Molecular FormulaC22H18N4O8
Molecular Weight466.41 g/mol
Exact Mass466.11
IUPAC Name1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1
InChIInChI=1S/C22H18N4O8/c1-33-19-11-15(25(29)30)6-8-17(19)23-21(27)13-4-3-5-14(10-13)22(28)24-18-9-7-16(26(31)32)12-20(18)34-2/h3-12H,1-2H3,(H,23,27)(H,24,28)
InChIKeyPHASAJJOVHFKLN-UHFFFAOYSA-N
XLogP4.02
TPSA162.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate
CID 108767397
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
3-chloro-4-methoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2915297
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028
methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108799749
N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyridine-3-carboxamide
CID 60651141
1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
CID 628714
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825
3-methoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4992628
N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797191
N-(2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzamide
CID 70867899

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide (CID 4588723) is 1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1.
What is the InChIKey of 1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide?
The InChIKey is PHASAJJOVHFKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O8/c1-33-19-11-15(25(29)30)6-8-17(19)23-21(27)13-4-3-5-14(10-13)22(28)24-18-9-7-16(26(31)32)12-20(18)34-2/h3-12H,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide?
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide has a molecular weight of 466.41 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 4588723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).