1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide

C13H23N3O3 — CID 80713997

IUPAC1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NC2CCOC2)CCCCCC1
InChIInChI=1S/C13H23N3O3/c14-11(16-18)13(6-3-1-2-4-7-13)12(17)15-10-5-8-19-9-10/h10,18H,1-9H2,(H2,14,16)(H,15,17)
InChIKeyRQSRBPAUFRZGBH-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.98
Rot. Bonds3

About 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide (PubChem CID 80713997) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide
PubChem CID80713997
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NC2CCOC2)CCCCCC1
InChIInChI=1S/C13H23N3O3/c14-11(16-18)13(6-3-1-2-4-7-13)12(17)15-10-5-8-19-9-10/h10,18H,1-9H2,(H2,14,16)(H,15,17)
InChIKeyRQSRBPAUFRZGBH-UHFFFAOYSA-N
XLogP0.98
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.98
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 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide (CID 80713997) is 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide is NC(=NO)C1(C(=O)NC2CCOC2)CCCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide?
The InChIKey is RQSRBPAUFRZGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c14-11(16-18)13(6-3-1-2-4-7-13)12(17)15-10-5-8-19-9-10/h10,18H,1-9H2,(H2,14,16)(H,15,17).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide has a molecular weight of 269.34 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-3-yl)cycloheptane-1-carboxamide is sourced from PubChem (CID 80713997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).