4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide

C22H22N4 — CID 164618331

IUPAC4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2ccc(Cc3ccc(/C(N)=N/[H])cc3)cc2)cc1
InChIInChI=1S/C22H22N4/c23-21(24)19-9-5-17(6-10-19)13-15-1-2-16(4-3-15)14-18-7-11-20(12-8-18)22(25)26/h1-12H,13-14H2,(H3,23,24)(H3,25,26)
InChIKeyFDLIDJXIXCNIPC-UHFFFAOYSA-N
MW342.45 g/mol
LogP3.44
Rot. Bonds6

About 4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide

4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide (PubChem CID 164618331) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide
PubChem CID164618331
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2ccc(Cc3ccc(/C(N)=N/[H])cc3)cc2)cc1
InChIInChI=1S/C22H22N4/c23-21(24)19-9-5-17(6-10-19)13-15-1-2-16(4-3-15)14-18-7-11-20(12-8-18)22(25)26/h1-12H,13-14H2,(H3,23,24)(H3,25,26)
InChIKeyFDLIDJXIXCNIPC-UHFFFAOYSA-N
XLogP3.44
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.44
H-Bond Donors ≤ 54
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 4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide (CID 164618331) is 4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cc2ccc(Cc3ccc(/C(N)=N/[H])cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide?
The InChIKey is FDLIDJXIXCNIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4/c23-21(24)19-9-5-17(6-10-19)13-15-1-2-16(4-3-15)14-18-7-11-20(12-8-18)22(25)26/h1-12H,13-14H2,(H3,23,24)(H3,25,26).
What are the key properties of 4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide?
4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide has a molecular weight of 342.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-carbamimidoylphenyl)methyl]phenyl]methyl]benzenecarboximidamide is sourced from PubChem (CID 164618331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).