3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide

C16H18N4O3 — CID 58636699

IUPAC3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)NCc2cnc(C)c(O)c2CO)c1
InChIInChI=1S/C16H18N4O3/c1-9-14(22)13(8-21)12(6-19-9)7-20-16(23)11-4-2-3-10(5-11)15(17)18/h2-6,21-22H,7-8H2,1H3,(H3,17,18)(H,20,23)
InChIKeySMMQTXPTDXHFEH-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.80
Rot. Bonds5

About 3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide

3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide (PubChem CID 58636699) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
PubChem CID58636699
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)NCc2cnc(C)c(O)c2CO)c1
InChIInChI=1S/C16H18N4O3/c1-9-14(22)13(8-21)12(6-19-9)7-20-16(23)11-4-2-3-10(5-11)15(17)18/h2-6,21-22H,7-8H2,1H3,(H3,17,18)(H,20,23)
InChIKeySMMQTXPTDXHFEH-UHFFFAOYSA-N
XLogP0.80
TPSA132.32 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.80
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'}

Analyze 3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide
CID 58636695
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927
N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide
CID 58899110
methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate
CID 58636659
2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid
CID 11221492
N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide
CID 58653887
3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide
CID 157266807
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
1-N,3-N-bis[(2-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054196
azanium 3-carbamimidoylbenzoate
CID 69273733
5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide
CID 68644431
3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114700470

Frequently Asked Questions

What is the IUPAC name of 3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide?
The IUPAC name of 3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide (CID 58636699) is 3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide is [H]/N=C(\N)c1cccc(C(=O)NCc2cnc(C)c(O)c2CO)c1.
What is the InChIKey of 3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide?
The InChIKey is SMMQTXPTDXHFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-9-14(22)13(8-21)12(6-19-9)7-20-16(23)11-4-2-3-10(5-11)15(17)18/h2-6,21-22H,7-8H2,1H3,(H3,17,18)(H,20,23).
What are the key properties of 3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide?
3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide has a molecular weight of 314.35 g/mol, XLogP of 0.80, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 58636699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).