2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid

C25H21N3O2 — CID 22626570

IUPAC2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2cc3ccccc3cc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H21N3O2/c26-24(27)16-9-11-20(12-10-16)28-15-19-13-17-5-1-2-6-18(17)14-23(19)21-7-3-4-8-22(21)25(29)30/h1-14,28H,15H2,(H3,26,27)(H,29,30)
InChIKeyQDCLDPJMMCMQOA-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.10
Rot. Bonds6

About 2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid

2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid (PubChem CID 22626570) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid
PubChem CID22626570
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2cc3ccccc3cc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H21N3O2/c26-24(27)16-9-11-20(12-10-16)28-15-19-13-17-5-1-2-6-18(17)14-23(19)21-7-3-4-8-22(21)25(29)30/h1-14,28H,15H2,(H3,26,27)(H,29,30)
InChIKeyQDCLDPJMMCMQOA-UHFFFAOYSA-N
XLogP5.10
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.10
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

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
CID 22626541
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
CID 22626426
2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626239
2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 139928723
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
4-[(4-phenylphenyl)methylamino]benzenecarboximidamide
CID 142223741
3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid
CID 18685389
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
hydrazine;4-[(4-phenoxyphenyl)methylamino]benzenecarboximidamide
CID 142938635
2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid
CID 22626252

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid?
The IUPAC name of 2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid (CID 22626570) is 2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid.
What is the SMILES notation for 2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid?
The canonical SMILES for 2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid is [H]/N=C(\N)c1ccc(NCc2cc3ccccc3cc2-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid?
The InChIKey is QDCLDPJMMCMQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c26-24(27)16-9-11-20(12-10-16)28-15-19-13-17-5-1-2-6-18(17)14-23(19)21-7-3-4-8-22(21)25(29)30/h1-14,28H,15H2,(H3,26,27)(H,29,30).
What are the key properties of 2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid?
2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 5.10, 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]naphthalen-2-yl]benzoic acid is sourced from PubChem (CID 22626570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).