ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride

C11H16ClN3O4 — CID 135764993

IUPACethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
SMILESCCOC(=O)N/N=C/c1c(CO)cnc(C)c1O.Cl
InChIInChI=1S/C11H15N3O4.ClH/c1-3-18-11(17)14-13-5-9-8(6-15)4-12-7(2)10(9)16;/h4-5,15-16H,3,6H2,1-2H3,(H,14,17);1H/b13-5+;
InChIKeySYUTWBHPFZLDOY-CMZQJCRFSA-N
MW289.72 g/mol
LogP1.09
Rot. Bonds4

About ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride

ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride (PubChem CID 135764993) has the molecular formula C11H16ClN3O4 and a molecular weight of 289.72 g/mol. Its IUPAC name is ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride.

Molecular Properties

Compound Nameethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
PubChem CID135764993
Molecular FormulaC11H16ClN3O4
Molecular Weight289.72 g/mol
Exact Mass289.08
IUPAC Nameethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
SMILESCCOC(=O)N/N=C/c1c(CO)cnc(C)c1O.Cl
InChIInChI=1S/C11H15N3O4.ClH/c1-3-18-11(17)14-13-5-9-8(6-15)4-12-7(2)10(9)16;/h4-5,15-16H,3,6H2,1-2H3,(H,14,17);1H/b13-5+;
InChIKeySYUTWBHPFZLDOY-CMZQJCRFSA-N
XLogP1.09
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 2642189
1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-propylguanidine
CID 145151325
4-ethyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135673771
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 135560845
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
3-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135852735
2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 3257549
4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide
CID 135558225
4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide
CID 2643211
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 135680362
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 135842205

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride?
The IUPAC name of ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride (CID 135764993) is ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride.
What is the SMILES notation for ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride?
The canonical SMILES for ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride is CCOC(=O)N/N=C/c1c(CO)cnc(C)c1O.Cl.
What is the InChIKey of ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride?
The InChIKey is SYUTWBHPFZLDOY-CMZQJCRFSA-N. The full InChI is InChI=1S/C11H15N3O4.ClH/c1-3-18-11(17)14-13-5-9-8(6-15)4-12-7(2)10(9)16;/h4-5,15-16H,3,6H2,1-2H3,(H,14,17);1H/b13-5+;.
What are the key properties of ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride?
ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride has a molecular weight of 289.72 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride is sourced from PubChem (CID 135764993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).