N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide

C13H20N4O3 — CID 76951900

IUPACN-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide
SMILESCCN(C(=O)c1ccc(C(N)=NO)cn1)C(C)COC
InChIInChI=1S/C13H20N4O3/c1-4-17(9(2)8-20-3)13(18)11-6-5-10(7-15-11)12(14)16-19/h5-7,9,19H,4,8H2,1-3H3,(H2,14,16)
InChIKeyAGFHRTHDUSBKTB-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.67
Rot. Bonds6

About N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide

N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide (PubChem CID 76951900) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide
PubChem CID76951900
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide
SMILESCCN(C(=O)c1ccc(C(N)=NO)cn1)C(C)COC
InChIInChI=1S/C13H20N4O3/c1-4-17(9(2)8-20-3)13(18)11-6-5-10(7-15-11)12(14)16-19/h5-7,9,19H,4,8H2,1-3H3,(H2,14,16)
InChIKeyAGFHRTHDUSBKTB-UHFFFAOYSA-N
XLogP0.67
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.67
H-Bond Donors ≤ 52
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-methoxyethyl)-N-propan-2-ylpyridine-2-carboxamide
CID 82960384
5-[(Z)-N'-hydroxycarbamimidoyl]-N-propan-2-yl-N-propylpyridine-2-carboxamide
CID 55228873
5-(N'-hydroxycarbamimidoyl)-N,N-bis(2-methoxyethyl)pyridine-2-carboxamide
CID 76951862
5-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)-N-propan-2-ylpyridine-2-carboxamide
CID 77005423
5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide
CID 76951835
N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)pyridine-2-carboxamide
CID 79470697
5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide
CID 63749552
N-butan-2-yl-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 76951882
N-ethyl-4-hydroxy-N-(1-methoxypropan-2-yl)benzamide
CID 55008658
5-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylbutoxy)ethyl]pyridine-2-carboxamide
CID 77005365
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfanylpropyl)pyridine-2-carboxamide
CID 113466852
5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide
CID 77073182

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide?
The IUPAC name of N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide (CID 76951900) is N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide?
The canonical SMILES for N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide is CCN(C(=O)c1ccc(C(N)=NO)cn1)C(C)COC.
What is the InChIKey of N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide?
The InChIKey is AGFHRTHDUSBKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-17(9(2)8-20-3)13(18)11-6-5-10(7-15-11)12(14)16-19/h5-7,9,19H,4,8H2,1-3H3,(H2,14,16).
What are the key properties of N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide?
N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 76951900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).