3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid

C23H23N5O3 — CID 18685389

IUPAC3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NCc2cc(C)ccc2-c2ccc(C(=O)NC)nc2C(=O)O)cc1
InChIInChI=1S/C23H23N5O3/c1-13-3-8-17(18-9-10-19(22(29)26-2)28-20(18)23(30)31)15(11-13)12-27-16-6-4-14(5-7-16)21(24)25/h3-11,27H,12H2,1-2H3,(H3,24,25)(H,26,29)(H,30,31)
InChIKeyKOEFJDIHOLDZGQ-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.01
Rot. Bonds7

About 3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid

3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 18685389) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID18685389
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NCc2cc(C)ccc2-c2ccc(C(=O)NC)nc2C(=O)O)cc1
InChIInChI=1S/C23H23N5O3/c1-13-3-8-17(18-9-10-19(22(29)26-2)28-20(18)23(30)31)15(11-13)12-27-16-6-4-14(5-7-16)21(24)25/h3-11,27H,12H2,1-2H3,(H3,24,25)(H,26,29)(H,30,31)
InChIKeyKOEFJDIHOLDZGQ-UHFFFAOYSA-N
XLogP3.01
TPSA141.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 22336130
2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid
CID 22626570
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 22626008
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 22336140
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropoxycarbonyl)benzoic acid
CID 22626057
3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid
CID 25177299
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid
CID 22626384
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;propane
CID 142339378
4-[(2-fluoro-5-methylphenyl)methylamino]benzamide
CID 103830288
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
CID 22626541
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
5-[(3-amino-2,2-dimethylpropyl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoic acid
CID 22626342

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid (CID 18685389) is 3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid is [H]/N=C(\N)c1ccc(NCc2cc(C)ccc2-c2ccc(C(=O)NC)nc2C(=O)O)cc1.
What is the InChIKey of 3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid?
The InChIKey is KOEFJDIHOLDZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-13-3-8-17(18-9-10-19(22(29)26-2)28-20(18)23(30)31)15(11-13)12-27-16-6-4-14(5-7-16)21(24)25/h3-11,27H,12H2,1-2H3,(H3,24,25)(H,26,29)(H,30,31).
What are the key properties of 3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid?
3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 417.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 18685389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).