methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate

C23H22N4O4 — CID 58636659

IUPACmethyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(C(=O)NCc3cnc(C)c(O)c3C(=O)OC)cc2)cc1
InChIInChI=1S/C23H22N4O4/c1-13-20(28)19(23(30)31-2)18(11-26-13)12-27-22(29)17-9-5-15(6-10-17)14-3-7-16(8-4-14)21(24)25/h3-11,28H,12H2,1-2H3,(H3,24,25)(H,27,29)
InChIKeyLXOXEQCRSSBUBB-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.76
Rot. Bonds6

About methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate

methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate (PubChem CID 58636659) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate
PubChem CID58636659
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Namemethyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(C(=O)NCc3cnc(C)c(O)c3C(=O)OC)cc2)cc1
InChIInChI=1S/C23H22N4O4/c1-13-20(28)19(23(30)31-2)18(11-26-13)12-27-22(29)17-9-5-15(6-10-17)14-3-7-16(8-4-14)21(24)25/h3-11,28H,12H2,1-2H3,(H3,24,25)(H,27,29)
InChIKeyLXOXEQCRSSBUBB-UHFFFAOYSA-N
XLogP2.76
TPSA138.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
CID 58636699
3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide
CID 58636695
N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide
CID 58899110
4-carbamimidoyl-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 20641922
6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid
CID 158590534
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide
CID 158846449
N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11338547
4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane
CID 143226423
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927
methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate
CID 10361733
4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid
CID 19419665

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate?
The IUPAC name of methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate (CID 58636659) is methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate.
What is the SMILES notation for methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate?
The canonical SMILES for methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate is [H]/N=C(\N)c1ccc(-c2ccc(C(=O)NCc3cnc(C)c(O)c3C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate?
The InChIKey is LXOXEQCRSSBUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-13-20(28)19(23(30)31-2)18(11-26-13)12-27-22(29)17-9-5-15(6-10-17)14-3-7-16(8-4-14)21(24)25/h3-11,28H,12H2,1-2H3,(H3,24,25)(H,27,29).
What are the key properties of methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate?
methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate is sourced from PubChem (CID 58636659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).