2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid

C21H19N3O2 — CID 22626345

IUPAC2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2ccccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H19N3O2/c22-20(23)14-9-11-16(12-10-14)24-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)21(25)26/h1-12,24H,13H2,(H3,22,23)(H,25,26)
InChIKeyHXVLRMSJIBVRET-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.95
Rot. Bonds6

About 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid

2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid (PubChem CID 22626345) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid
PubChem CID22626345
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2ccccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H19N3O2/c22-20(23)14-9-11-16(12-10-14)24-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)21(25)26/h1-12,24H,13H2,(H3,22,23)(H,25,26)
InChIKeyHXVLRMSJIBVRET-UHFFFAOYSA-N
XLogP3.95
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid (CID 22626345) is 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid is [H]/N=C(\N)c1ccc(NCc2ccccc2-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is HXVLRMSJIBVRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c22-20(23)14-9-11-16(12-10-14)24-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)21(25)26/h1-12,24H,13H2,(H3,22,23)(H,25,26).
What are the key properties of 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid?
2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid has a molecular weight of 345.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 22626345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).