N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide

C20H18N4O2 — CID 3091805

IUPACN'-benzyl-N-(4-nitroanilino)benzenecarboximidamide
SMILESO=[N+]([O-])c1ccc(NN/C(=N/Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H18N4O2/c25-24(26)19-13-11-18(12-14-19)22-23-20(17-9-5-2-6-10-17)21-15-16-7-3-1-4-8-16/h1-14,22H,15H2,(H,21,23)
InChIKeyIURMCPDZJARRCO-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.16
Rot. Bonds6

About N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide

N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide (PubChem CID 3091805) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-(4-nitroanilino)benzenecarboximidamide
PubChem CID3091805
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC NameN'-benzyl-N-(4-nitroanilino)benzenecarboximidamide
SMILESO=[N+]([O-])c1ccc(NN/C(=N/Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H18N4O2/c25-24(26)19-13-11-18(12-14-19)22-23-20(17-9-5-2-6-10-17)21-15-16-7-3-1-4-8-16/h1-14,22H,15H2,(H,21,23)
InChIKeyIURMCPDZJARRCO-UHFFFAOYSA-N
XLogP4.16
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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'-methyl-N-(4-nitroanilino)benzenecarboximidamide
CID 14906458
benzyl N-(4-nitroanilino)carbamate
CID 101274161
[[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate
CID 6611838
N'-benzyl-N-(4-nitrophenyl)morpholine-4-carboximidamide
CID 132838246
4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
N'-(2-methylpropyl)-N-(4-nitroanilino)ethanimidamide
CID 11994709
4-nitro-N-(1-phenylpropan-2-ylideneamino)aniline
CID 4640620
4-nitro-N-[(E)-1-phenylpropan-2-ylideneamino]aniline
CID 6172968
2-[2-(4-nitrophenyl)hydrazinyl]-2-oxoacetic acid
CID 117061946
(E)-N-(4-nitrophenyl)benzenecarbohydrazonoyl chloride
CID 5360802
(4-nitrophenyl) N-benzyl-3-bromobenzenecarboximidate
CID 21233959
carbonic acid;4-nitrophenol;phenylmethanol
CID 129275137

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide?
The IUPAC name of N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide (CID 3091805) is N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide.
What is the SMILES notation for N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide?
The canonical SMILES for N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide is O=[N+]([O-])c1ccc(NN/C(=N/Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide?
The InChIKey is IURMCPDZJARRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c25-24(26)19-13-11-18(12-14-19)22-23-20(17-9-5-2-6-10-17)21-15-16-7-3-1-4-8-16/h1-14,22H,15H2,(H,21,23).
What are the key properties of N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide?
N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide has a molecular weight of 346.39 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide is sourced from PubChem (CID 3091805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).