N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride

C20H16ClN3 — CID 156530281

IUPACN'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride
SMILES[H]/N=C(\N=C(\N)Cl)c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C20H16ClN3/c21-20(23)24-19(22)18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-13H,(H3,22,23,24)
InChIKeyLTHALMCNZHERJE-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.90
Rot. Bonds3

About N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride

N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride (PubChem CID 156530281) has the molecular formula C20H16ClN3 and a molecular weight of 333.82 g/mol. Its IUPAC name is N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride.

Molecular Properties

Compound NameN'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride
PubChem CID156530281
Molecular FormulaC20H16ClN3
Molecular Weight333.82 g/mol
Exact Mass333.10
IUPAC NameN'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride
SMILES[H]/N=C(\N=C(\N)Cl)c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C20H16ClN3/c21-20(23)24-19(22)18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-13H,(H3,22,23,24)
InChIKeyLTHALMCNZHERJE-UHFFFAOYSA-N
XLogP4.90
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride?
The IUPAC name of N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride (CID 156530281) is N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride.
What is the SMILES notation for N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride?
The canonical SMILES for N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride is [H]/N=C(\N=C(\N)Cl)c1cc(-c2ccccc2)cc(-c2ccccc2)c1.
What is the InChIKey of N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride?
The InChIKey is LTHALMCNZHERJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3/c21-20(23)24-19(22)18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-13H,(H3,22,23,24).
What are the key properties of N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride?
N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride has a molecular weight of 333.82 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride is sourced from PubChem (CID 156530281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).