4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide

C12H23N3O4 — CID 79385785

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide
SMILESCN(CC(C)(C)O)C(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H23N3O4/c1-11(2,17)8-15(3)10(16)12(9(13)14-18)4-6-19-7-5-12/h17-18H,4-8H2,1-3H3,(H2,13,14)
InChIKeyCAQKHPPGZOYWKF-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.24
Rot. Bonds4

About 4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide (PubChem CID 79385785) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide
PubChem CID79385785
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide
SMILESCN(CC(C)(C)O)C(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H23N3O4/c1-11(2,17)8-15(3)10(16)12(9(13)14-18)4-6-19-7-5-12/h17-18H,4-8H2,1-3H3,(H2,13,14)
InChIKeyCAQKHPPGZOYWKF-UHFFFAOYSA-N
XLogP-0.24
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.24
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

4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide
CID 76921654
N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920640
4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide
CID 76979866
3-amino-N-(2-hydroxy-2-methylpropyl)-N-methyloxolane-3-carboxamide
CID 79378741
4-(aminomethyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide
CID 79390007
4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide
CID 76921663
N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide
CID 76920067
4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920789
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)cycloheptane-1-carboxamide
CID 79376709
4-(dimethylaminocarbamoyl)-N'-hydroxyoxane-4-carboximidamide
CID 83023534
N-tert-butyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920747
1-(N'-hydroxycarbamimidoyl)-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylcyclopropane-1-carboxamide
CID 104864106

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide (CID 79385785) is 4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide is CN(CC(C)(C)O)C(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide?
The InChIKey is CAQKHPPGZOYWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-11(2,17)8-15(3)10(16)12(9(13)14-18)4-6-19-7-5-12/h17-18H,4-8H2,1-3H3,(H2,13,14).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide has a molecular weight of 273.33 g/mol, XLogP of -0.24, 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-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide is sourced from PubChem (CID 79385785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).