1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide

C12H15N3O2 — CID 80590428

IUPAC1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2ccccc2)CCC1
InChIInChI=1S/C12H15N3O2/c13-10(15-17)12(7-4-8-12)11(16)14-9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2,(H2,13,15)(H,14,16)
InChIKeyOIXBHCBOYCJBHO-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.54
Rot. Bonds3

About 1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide

1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide (PubChem CID 80590428) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide
PubChem CID80590428
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2ccccc2)CCC1
InChIInChI=1S/C12H15N3O2/c13-10(15-17)12(7-4-8-12)11(16)14-9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2,(H2,13,15)(H,14,16)
InChIKeyOIXBHCBOYCJBHO-UHFFFAOYSA-N
XLogP1.54
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(N'-hydroxycarbamimidoyl)-N-phenylcyclohexane-1-carboxamide
CID 76919909
1-[(E)-N'-hydroxycarbamimidoyl]-N-pyridin-3-ylcyclobutane-1-carboxamide
CID 80590918
N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591517
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 80591266
N-(4-chlorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920148
1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide
CID 80590427
N-(2-ethylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591274
N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590768
N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590693
1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide
CID 76919403
N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80597472
1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 54306644

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide?
The IUPAC name of 1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide (CID 80590428) is 1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide?
The canonical SMILES for 1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide is N/C(=N/O)C1(C(=O)Nc2ccccc2)CCC1.
What is the InChIKey of 1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide?
The InChIKey is OIXBHCBOYCJBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c13-10(15-17)12(7-4-8-12)11(16)14-9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2,(H2,13,15)(H,14,16).
What are the key properties of 1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide?
1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide has a molecular weight of 233.27 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide is sourced from PubChem (CID 80590428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).