4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide

C12H23N3O4 — CID 76979866

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide
SMILESCOCCCN(C)C(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H23N3O4/c1-15(6-3-7-18-2)11(16)12(10(13)14-17)4-8-19-9-5-12/h17H,3-9H2,1-2H3,(H2,13,14)
InChIKeyLAWBTTGNKRWPSI-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.02
Rot. Bonds6

About 4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide (PubChem CID 76979866) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide
PubChem CID76979866
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide
SMILESCOCCCN(C)C(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H23N3O4/c1-15(6-3-7-18-2)11(16)12(10(13)14-17)4-8-19-9-5-12/h17H,3-9H2,1-2H3,(H2,13,14)
InChIKeyLAWBTTGNKRWPSI-UHFFFAOYSA-N
XLogP0.02
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide
CID 82961261
4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide
CID 79385785
N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide
CID 80594713
N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920640
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
1-(N'-hydroxycarbamimidoyl)-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide
CID 107201861
1-[3-methoxypropyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62985662
1-(N'-hydroxycarbamimidoyl)-N,N-bis(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921125
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921771
N-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
CID 80594743

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide (CID 76979866) is 4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide is COCCCN(C)C(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide?
The InChIKey is LAWBTTGNKRWPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-15(6-3-7-18-2)11(16)12(10(13)14-17)4-8-19-9-5-12/h17H,3-9H2,1-2H3,(H2,13,14).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide has a molecular weight of 273.33 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide is sourced from PubChem (CID 76979866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).