N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide

C13H25N3O3 — CID 103022065

IUPACN-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)NC1(C(N)=NO)CCCCCC1
InChIInChI=1S/C13H25N3O3/c1-12(2,19-3)11(17)15-13(10(14)16-18)8-6-4-5-7-9-13/h18H,4-9H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyGWRQDMUGJZBBOD-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.37
Rot. Bonds4

About N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide

N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide (PubChem CID 103022065) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide
PubChem CID103022065
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC NameN-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)NC1(C(N)=NO)CCCCCC1
InChIInChI=1S/C13H25N3O3/c1-12(2,19-3)11(17)15-13(10(14)16-18)8-6-4-5-7-9-13/h18H,4-9H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyGWRQDMUGJZBBOD-UHFFFAOYSA-N
XLogP1.37
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
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 N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide?
The IUPAC name of N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide (CID 103022065) is N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide.
What is the SMILES notation for N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide?
The canonical SMILES for N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide is COC(C)(C)C(=O)NC1(C(N)=NO)CCCCCC1.
What is the InChIKey of N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide?
The InChIKey is GWRQDMUGJZBBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-12(2,19-3)11(17)15-13(10(14)16-18)8-6-4-5-7-9-13/h18H,4-9H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide?
N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide has a molecular weight of 271.36 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 N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 103022065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).