1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine

C12H19N5O2 — CID 145151325

IUPAC1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine
SMILESCCC/N=C(\N)N/N=C/c1c(CO)cnc(C)c1O
InChIInChI=1S/C12H19N5O2/c1-3-4-14-12(13)17-16-6-10-9(7-18)5-15-8(2)11(10)19/h5-6,18-19H,3-4,7H2,1-2H3,(H3,13,14,17)/b16-6+
InChIKeyDAZAXBUSRCYSAK-OMCISZLKSA-N
MW265.32 g/mol
LogP0.24
Rot. Bonds5

About 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine

1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine (PubChem CID 145151325) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine.

Molecular Properties

Compound Name1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine
PubChem CID145151325
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine
SMILESCCC/N=C(\N)N/N=C/c1c(CO)cnc(C)c1O
InChIInChI=1S/C12H19N5O2/c1-3-4-14-12(13)17-16-6-10-9(7-18)5-15-8(2)11(10)19/h5-6,18-19H,3-4,7H2,1-2H3,(H3,13,14,17)/b16-6+
InChIKeyDAZAXBUSRCYSAK-OMCISZLKSA-N
XLogP0.24
TPSA116.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
CID 135764993
4-amino-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 2642189
4-[(4-aminophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 146020844
4-ethyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135673771
(3R)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817806
(3S)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817805
4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide
CID 135558225
2-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 772263
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide
CID 2654637
2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 3257549
3-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135852735
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 135680362

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine?
The IUPAC name of 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine (CID 145151325) is 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine.
What is the SMILES notation for 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine?
The canonical SMILES for 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine is CCC/N=C(\N)N/N=C/c1c(CO)cnc(C)c1O.
What is the InChIKey of 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine?
The InChIKey is DAZAXBUSRCYSAK-OMCISZLKSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-3-4-14-12(13)17-16-6-10-9(7-18)5-15-8(2)11(10)19/h5-6,18-19H,3-4,7H2,1-2H3,(H3,13,14,17)/b16-6+.
What are the key properties of 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine?
1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine has a molecular weight of 265.32 g/mol, XLogP of 0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine is sourced from PubChem (CID 145151325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).