1-(N'-hydroxycarbamimidoyl)-N-(oxolan-2-ylmethyl)cycloheptane-1-carboxamide

C14H25N3O3 — CID 76919534

IUPAC1-(N'-hydroxycarbamimidoyl)-N-(oxolan-2-ylmethyl)cycloheptane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCC2CCCO2)CCCCCC1
InChIInChI=1S/C14H25N3O3/c15-12(17-19)14(7-3-1-2-4-8-14)13(18)16-10-11-6-5-9-20-11/h11,19H,1-10H2,(H2,15,17)(H,16,18)
InChIKeyZZXSJNDFRZVYMK-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.37
Rot. Bonds4

About 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-2-ylmethyl)cycloheptane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-(oxolan-2-ylmethyl)cycloheptane-1-carboxamide (PubChem CID 76919534) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-2-ylmethyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-(oxolan-2-ylmethyl)cycloheptane-1-carboxamide
PubChem CID76919534
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-(oxolan-2-ylmethyl)cycloheptane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCC2CCCO2)CCCCCC1
InChIInChI=1S/C14H25N3O3/c15-12(17-19)14(7-3-1-2-4-8-14)13(18)16-10-11-6-5-9-20-11/h11,19H,1-10H2,(H2,15,17)(H,16,18)
InChIKeyZZXSJNDFRZVYMK-UHFFFAOYSA-N
XLogP1.37
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.37
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-2-ylmethyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-2-ylmethyl)cycloheptane-1-carboxamide (CID 76919534) is 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-2-ylmethyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-2-ylmethyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-2-ylmethyl)cycloheptane-1-carboxamide is NC(=NO)C1(C(=O)NCC2CCCO2)CCCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-2-ylmethyl)cycloheptane-1-carboxamide?
The InChIKey is ZZXSJNDFRZVYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c15-12(17-19)14(7-3-1-2-4-8-14)13(18)16-10-11-6-5-9-20-11/h11,19H,1-10H2,(H2,15,17)(H,16,18).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-(oxolan-2-ylmethyl)cycloheptane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-(oxolan-2-ylmethyl)cycloheptane-1-carboxamide has a molecular weight of 283.37 g/mol, XLogP of 1.37, 4 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-2-ylmethyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 76919534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).