4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide

C14H20N4O3 — CID 76919981

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide
SMILESCC(NC(=O)C1(C(N)=NO)CCOCC1)c1ccccn1
InChIInChI=1S/C14H20N4O3/c1-10(11-4-2-3-7-16-11)17-13(19)14(12(15)18-20)5-8-21-9-6-14/h2-4,7,10,20H,5-6,8-9H2,1H3,(H2,15,18)(H,17,19)
InChIKeyUMOYEKGZILFFMY-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.80
Rot. Bonds4

About 4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide (PubChem CID 76919981) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide
PubChem CID76919981
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide
SMILESCC(NC(=O)C1(C(N)=NO)CCOCC1)c1ccccn1
InChIInChI=1S/C14H20N4O3/c1-10(11-4-2-3-7-16-11)17-13(19)14(12(15)18-20)5-8-21-9-6-14/h2-4,7,10,20H,5-6,8-9H2,1H3,(H2,15,18)(H,17,19)
InChIKeyUMOYEKGZILFFMY-UHFFFAOYSA-N
XLogP0.80
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.80
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

1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide
CID 80597057
4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide
CID 76950622
1-amino-N-(1-pyridin-2-ylethyl)cyclobutane-1-carboxamide
CID 81179767
6-amino-7,7-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 104985291
4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide
CID 76994556
1-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]cyclopropane-1-carboxamide
CID 103930614
N-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80596841
4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide
CID 106897399
1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide
CID 77045292
N-tert-butyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920747
N-hexan-3-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76935993
1-cyano-N-(1-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 61463136

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide (CID 76919981) is 4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide is CC(NC(=O)C1(C(N)=NO)CCOCC1)c1ccccn1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide?
The InChIKey is UMOYEKGZILFFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-10(11-4-2-3-7-16-11)17-13(19)14(12(15)18-20)5-8-21-9-6-14/h2-4,7,10,20H,5-6,8-9H2,1H3,(H2,15,18)(H,17,19).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide is sourced from PubChem (CID 76919981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).