4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide

C13H25N3O4 — CID 82961261

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide
SMILESCOCCN(C(=O)C1(C(N)=NO)CCOCC1)C(C)C
InChIInChI=1S/C13H25N3O4/c1-10(2)16(6-9-19-3)12(17)13(11(14)15-18)4-7-20-8-5-13/h10,18H,4-9H2,1-3H3,(H2,14,15)
InChIKeyUDBFSNGQNGLALK-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.41
Rot. Bonds6

About 4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide (PubChem CID 82961261) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide
PubChem CID82961261
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide
SMILESCOCCN(C(=O)C1(C(N)=NO)CCOCC1)C(C)C
InChIInChI=1S/C13H25N3O4/c1-10(2)16(6-9-19-3)12(17)13(11(14)15-18)4-7-20-8-5-13/h10,18H,4-9H2,1-3H3,(H2,14,15)
InChIKeyUDBFSNGQNGLALK-UHFFFAOYSA-N
XLogP0.41
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.41
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

4-amino-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide
CID 82948017
4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide
CID 76979866
N-butan-2-yl-1-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921371
4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide
CID 76921654
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide
CID 80597255
N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920640
1-(N'-hydroxycarbamimidoyl)-N,N-bis(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921125
4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide
CID 77035784
N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide
CID 76920067
N-(2-amino-2-oxoethyl)-1-(N'-hydroxycarbamimidoyl)-N-propan-2-ylcyclopentane-1-carboxamide
CID 76921107
1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 76921426
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921771

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide (CID 82961261) is 4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide is COCCN(C(=O)C1(C(N)=NO)CCOCC1)C(C)C.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide?
The InChIKey is UDBFSNGQNGLALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-10(2)16(6-9-19-3)12(17)13(11(14)15-18)4-7-20-8-5-13/h10,18H,4-9H2,1-3H3,(H2,14,15).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 0.41, 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-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide is sourced from PubChem (CID 82961261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).