2-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid

C22H21N3O2 — CID 20826178

IUPAC2-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2cccc(-c3ccc(C)cc3C(=O)O)c2)cc1
InChIInChI=1S/C22H21N3O2/c1-14-5-10-19(20(11-14)22(26)27)17-4-2-3-15(12-17)13-25-18-8-6-16(7-9-18)21(23)24/h2-12,25H,13H2,1H3,(H3,23,24)(H,26,27)
InChIKeyDNFXSZXYBHZDBN-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.26
Rot. Bonds6

About 2-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid

2-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid (PubChem CID 20826178) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid
PubChem CID20826178
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2cccc(-c3ccc(C)cc3C(=O)O)c2)cc1
InChIInChI=1S/C22H21N3O2/c1-14-5-10-19(20(11-14)22(26)27)17-4-2-3-15(12-17)13-25-18-8-6-16(7-9-18)21(23)24/h2-12,25H,13H2,1H3,(H3,23,24)(H,26,27)
InChIKeyDNFXSZXYBHZDBN-UHFFFAOYSA-N
XLogP4.26
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.26
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-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid?
The IUPAC name of 2-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid (CID 20826178) is 2-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid is [H]/N=C(\N)c1ccc(NCc2cccc(-c3ccc(C)cc3C(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid?
The InChIKey is DNFXSZXYBHZDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-14-5-10-19(20(11-14)22(26)27)17-4-2-3-15(12-17)13-25-18-8-6-16(7-9-18)21(23)24/h2-12,25H,13H2,1H3,(H3,23,24)(H,26,27).
What are the key properties of 2-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid?
2-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid has a molecular weight of 359.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid is sourced from PubChem (CID 20826178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).