4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide

C13H25N3O3 — CID 76921654

IUPAC4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide
SMILESCC(C)CCN(C)C(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C13H25N3O3/c1-10(2)4-7-16(3)12(17)13(11(14)15-18)5-8-19-9-6-13/h10,18H,4-9H2,1-3H3,(H2,14,15)
InChIKeyFDIAIFIMCMUBBE-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.03
Rot. Bonds5

About 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide (PubChem CID 76921654) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide
PubChem CID76921654
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide
SMILESCC(C)CCN(C)C(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C13H25N3O3/c1-10(2)4-7-16(3)12(17)13(11(14)15-18)5-8-19-9-6-13/h10,18H,4-9H2,1-3H3,(H2,14,15)
InChIKeyFDIAIFIMCMUBBE-UHFFFAOYSA-N
XLogP1.03
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methoxypropyl)-N-methyloxane-4-carboxamide
CID 76979866
4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide
CID 79385785
N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920640
4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide
CID 82961261
N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide
CID 76920067
4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide
CID 76921663
4-(dimethylaminocarbamoyl)-N'-hydroxyoxane-4-carboximidamide
CID 83023534
N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide
CID 80594713
4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920789
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide
CID 104871085
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-pentan-2-ylcyclopentane-1-carboxamide
CID 76920413
N-hexan-3-yl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76935993

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide (CID 76921654) is 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide is CC(C)CCN(C)C(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide?
The InChIKey is FDIAIFIMCMUBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-10(2)4-7-16(3)12(17)13(11(14)15-18)5-8-19-9-6-13/h10,18H,4-9H2,1-3H3,(H2,14,15).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide is sourced from PubChem (CID 76921654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).