N'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide

C28H25N3 — CID 562008

IUPACN'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide
SMILESc1ccc(C/N=C(/N/C(=N/Cc2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H25N3/c1-5-13-23(14-6-1)21-29-27(25-17-9-3-10-18-25)31-28(26-19-11-4-12-20-26)30-22-24-15-7-2-8-16-24/h1-20H,21-22H2,(H,29,30,31)
InChIKeyPZRIVBSLWYNVCF-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.87
Rot. Bonds6

About N'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide

N'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide (PubChem CID 562008) has the molecular formula C28H25N3 and a molecular weight of 403.53 g/mol. Its IUPAC name is N'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide
PubChem CID562008
Molecular FormulaC28H25N3
Molecular Weight403.53 g/mol
Exact Mass403.20
IUPAC NameN'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide
SMILESc1ccc(C/N=C(/N/C(=N/Cc2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H25N3/c1-5-13-23(14-6-1)21-29-27(25-17-9-3-10-18-25)31-28(26-19-11-4-12-20-26)30-22-24-15-7-2-8-16-24/h1-20H,21-22H2,(H,29,30,31)
InChIKeyPZRIVBSLWYNVCF-UHFFFAOYSA-N
XLogP5.87
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide?
The IUPAC name of N'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide (CID 562008) is N'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide.
What is the SMILES notation for N'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide?
The canonical SMILES for N'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide is c1ccc(C/N=C(/N/C(=N/Cc2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide?
The InChIKey is PZRIVBSLWYNVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3/c1-5-13-23(14-6-1)21-29-27(25-17-9-3-10-18-25)31-28(26-19-11-4-12-20-26)30-22-24-15-7-2-8-16-24/h1-20H,21-22H2,(H,29,30,31).
What are the key properties of N'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide?
N'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide has a molecular weight of 403.53 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide is sourced from PubChem (CID 562008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).