4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride

C15H16ClN3O2 — CID 82253623

IUPAC4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccccc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15N3O2.ClH/c16-14(17)12-3-1-2-4-13(12)18-9-10-5-7-11(8-6-10)15(19)20;/h1-8,18H,9H2,(H3,16,17)(H,19,20);1H
InChIKeySQJBVHWWCMSIKK-UHFFFAOYSA-N
MW305.77 g/mol
LogP2.70
Rot. Bonds5

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

4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride (PubChem CID 82253623) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride
PubChem CID82253623
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccccc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15N3O2.ClH/c16-14(17)12-3-1-2-4-13(12)18-9-10-5-7-11(8-6-10)15(19)20;/h1-8,18H,9H2,(H3,16,17)(H,19,20);1H
InChIKeySQJBVHWWCMSIKK-UHFFFAOYSA-N
XLogP2.70
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.70
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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Related Compounds

4-[(2-carbamimidoylanilino)methyl]benzoic acid
CID 82253624
2-(benzylamino)benzenecarboximidamide
CID 82253277
4-[(2-methoxycarbonylanilino)methyl]benzoic acid
CID 65348011
4-[(2-iodoanilino)methyl]benzoic acid
CID 62217620
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid
CID 25177299
4-(2-carbamimidoylanilino)-4-oxobutanoic acid
CID 54028141
4-[(4-phenylphenyl)methylamino]benzenecarboximidamide
CID 142223741
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride
CID 69290685
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
2-(benzylamino)-6-fluorobenzenecarboximidamide
CID 82253404
3-(benzylamino)-2-phenylbenzamide;dihydrochloride
CID 174723239

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride (CID 82253623) is 4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccccc1NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride?
The InChIKey is SQJBVHWWCMSIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2.ClH/c16-14(17)12-3-1-2-4-13(12)18-9-10-5-7-11(8-6-10)15(19)20;/h1-8,18H,9H2,(H3,16,17)(H,19,20);1H.
What are the key properties of 4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride?
4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride has a molecular weight of 305.77 g/mol, XLogP of 2.70, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 82253623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).