5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide

C12H18N4O3 — CID 76951835

IUPAC5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide
SMILESCOCC(C)CNC(=O)c1ccc(C(N)=NO)cn1
InChIInChI=1S/C12H18N4O3/c1-8(7-19-2)5-15-12(17)10-4-3-9(6-14-10)11(13)16-18/h3-4,6,8,18H,5,7H2,1-2H3,(H2,13,16)(H,15,17)
InChIKeyNWBIBTBALZLMNO-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.19
Rot. Bonds6

About 5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide

5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide (PubChem CID 76951835) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide
PubChem CID76951835
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide
SMILESCOCC(C)CNC(=O)c1ccc(C(N)=NO)cn1
InChIInChI=1S/C12H18N4O3/c1-8(7-19-2)5-15-12(17)10-4-3-9(6-14-10)11(13)16-18/h3-4,6,8,18H,5,7H2,1-2H3,(H2,13,16)(H,15,17)
InChIKeyNWBIBTBALZLMNO-UHFFFAOYSA-N
XLogP0.19
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.19
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfanylpropyl)pyridine-2-carboxamide
CID 113466852
5-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylbutoxy)ethyl]pyridine-2-carboxamide
CID 77005365
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyethyl)-N-propan-2-ylpyridine-2-carboxamide
CID 82960384
N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide
CID 76951900
5-(N'-hydroxycarbamimidoyl)-N,N-bis(2-methoxyethyl)pyridine-2-carboxamide
CID 76951862
N-butan-2-yl-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 76951882
5-(N'-hydroxycarbamimidoyl)-N-methylpyridine-2-carboxamide
CID 77005050
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylbutan-2-yl)pyridine-2-carboxamide
CID 55231173
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-methylpentan-2-yl)pyridine-2-carboxamide
CID 55229065
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide
CID 55229447
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide
CID 113472987
N-(cyclopentylmethyl)-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 77005094

Frequently Asked Questions

What is the IUPAC name of 5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide?
The IUPAC name of 5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide (CID 76951835) is 5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide?
The canonical SMILES for 5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide is COCC(C)CNC(=O)c1ccc(C(N)=NO)cn1.
What is the InChIKey of 5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide?
The InChIKey is NWBIBTBALZLMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8(7-19-2)5-15-12(17)10-4-3-9(6-14-10)11(13)16-18/h3-4,6,8,18H,5,7H2,1-2H3,(H2,13,16)(H,15,17).
What are the key properties of 5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide?
5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 76951835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).