3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide

C17H20N4O3 — CID 58636695

IUPAC3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)NCCc2cnc(C)c(O)c2CO)c1
InChIInChI=1S/C17H20N4O3/c1-10-15(23)14(9-22)13(8-21-10)5-6-20-17(24)12-4-2-3-11(7-12)16(18)19/h2-4,7-8,22-23H,5-6,9H2,1H3,(H3,18,19)(H,20,24)
InChIKeyKAQRVCBMUHMENQ-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.84
Rot. Bonds6

About 3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide

3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide (PubChem CID 58636695) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide.

Molecular Properties

Compound Name3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide
PubChem CID58636695
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)NCCc2cnc(C)c(O)c2CO)c1
InChIInChI=1S/C17H20N4O3/c1-10-15(23)14(9-22)13(8-21-10)5-6-20-17(24)12-4-2-3-11(7-12)16(18)19/h2-4,7-8,22-23H,5-6,9H2,1H3,(H3,18,19)(H,20,24)
InChIKeyKAQRVCBMUHMENQ-UHFFFAOYSA-N
XLogP0.84
TPSA132.32 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.84
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-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
CID 58636699
N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide
CID 58899110
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927
methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate
CID 58636659
ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate
CID 71252994
3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 79754667
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
CID 54754655
2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid
CID 11221492
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-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide
CID 58653887
5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide
CID 68644431
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;ethanol
CID 68776255

Frequently Asked Questions

What is the IUPAC name of 3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide?
The IUPAC name of 3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide (CID 58636695) is 3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide.
What is the SMILES notation for 3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide?
The canonical SMILES for 3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide is [H]/N=C(\N)c1cccc(C(=O)NCCc2cnc(C)c(O)c2CO)c1.
What is the InChIKey of 3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide?
The InChIKey is KAQRVCBMUHMENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-10-15(23)14(9-22)13(8-21-10)5-6-20-17(24)12-4-2-3-11(7-12)16(18)19/h2-4,7-8,22-23H,5-6,9H2,1H3,(H3,18,19)(H,20,24).
What are the key properties of 3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide?
3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide has a molecular weight of 328.37 g/mol, XLogP of 0.84, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide is sourced from PubChem (CID 58636695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).