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

C10H19N3O3 — CID 76919491

IUPAC4-(N'-hydroxycarbamimidoyl)-N-propan-2-yloxane-4-carboxamide
SMILESCC(C)NC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C10H19N3O3/c1-7(2)12-9(14)10(8(11)13-15)3-5-16-6-4-10/h7,15H,3-6H2,1-2H3,(H2,11,13)(H,12,14)
InChIKeyPUJIGMTYGXQISI-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.05
Rot. Bonds3

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

4-(N'-hydroxycarbamimidoyl)-N-propan-2-yloxane-4-carboxamide (PubChem CID 76919491) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-propan-2-yloxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-propan-2-yloxane-4-carboxamide
PubChem CID76919491
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-propan-2-yloxane-4-carboxamide
SMILESCC(C)NC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C10H19N3O3/c1-7(2)12-9(14)10(8(11)13-15)3-5-16-6-4-10/h7,15H,3-6H2,1-2H3,(H2,11,13)(H,12,14)
InChIKeyPUJIGMTYGXQISI-UHFFFAOYSA-N
XLogP0.05
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.05
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-propan-2-yloxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-propan-2-yloxane-4-carboxamide (CID 76919491) is 4-(N'-hydroxycarbamimidoyl)-N-propan-2-yloxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-propan-2-yloxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-propan-2-yloxane-4-carboxamide is CC(C)NC(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-propan-2-yloxane-4-carboxamide?
The InChIKey is PUJIGMTYGXQISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-7(2)12-9(14)10(8(11)13-15)3-5-16-6-4-10/h7,15H,3-6H2,1-2H3,(H2,11,13)(H,12,14).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-propan-2-yloxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-propan-2-yloxane-4-carboxamide has a molecular weight of 229.28 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-propan-2-yloxane-4-carboxamide is sourced from PubChem (CID 76919491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).