N-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide

C22H18N4O6 — CID 87261695

IUPACN-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide
SMILESO=CN(Cc1ccccc1[N+](=O)[O-])c1ccc(N(C=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O6/c27-15-23(13-17-5-1-3-7-21(17)25(29)30)19-9-11-20(12-10-19)24(16-28)14-18-6-2-4-8-22(18)26(31)32/h1-12,15-16H,13-14H2
InChIKeyWVSMNTAFVAIRDD-UHFFFAOYSA-N
MW434.41 g/mol
LogP3.83
Rot. Bonds10

About N-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide

N-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide (PubChem CID 87261695) has the molecular formula C22H18N4O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is N-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide.

Molecular Properties

Compound NameN-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide
PubChem CID87261695
Molecular FormulaC22H18N4O6
Molecular Weight434.41 g/mol
Exact Mass434.12
IUPAC NameN-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide
SMILESO=CN(Cc1ccccc1[N+](=O)[O-])c1ccc(N(C=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O6/c27-15-23(13-17-5-1-3-7-21(17)25(29)30)19-9-11-20(12-10-19)24(16-28)14-18-6-2-4-8-22(18)26(31)32/h1-12,15-16H,13-14H2
InChIKeyWVSMNTAFVAIRDD-UHFFFAOYSA-N
XLogP3.83
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-methoxy-N-(2-methoxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 78807389
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
N'-methyl-N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62682395
(2-nitrophenyl)methanol
CID 11923
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
N-ethyl-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide
CID 8682599
N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide
CID 112726699
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
[4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate
CID 151480150
2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine
CID 79667471

Frequently Asked Questions

What is the IUPAC name of N-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide?
The IUPAC name of N-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide (CID 87261695) is N-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide.
What is the SMILES notation for N-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide?
The canonical SMILES for N-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide is O=CN(Cc1ccccc1[N+](=O)[O-])c1ccc(N(C=O)Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide?
The InChIKey is WVSMNTAFVAIRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6/c27-15-23(13-17-5-1-3-7-21(17)25(29)30)19-9-11-20(12-10-19)24(16-28)14-18-6-2-4-8-22(18)26(31)32/h1-12,15-16H,13-14H2.
What are the key properties of N-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide?
N-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide has a molecular weight of 434.41 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide is sourced from PubChem (CID 87261695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).