N-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

C13H16FN3O2 — CID 80591512

IUPACN-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCCc2ccccc2F)CC1
InChIInChI=1S/C13H16FN3O2/c14-10-4-2-1-3-9(10)5-8-16-12(18)13(6-7-13)11(15)17-19/h1-4,19H,5-8H2,(H2,15,17)(H,16,18)
InChIKeyXYNYNAKXDOOZCL-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.01
Rot. Bonds5

About N-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

N-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (PubChem CID 80591512) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
PubChem CID80591512
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCCc2ccccc2F)CC1
InChIInChI=1S/C13H16FN3O2/c14-10-4-2-1-3-9(10)5-8-16-12(18)13(6-7-13)11(15)17-19/h1-4,19H,5-8H2,(H2,15,17)(H,16,18)
InChIKeyXYNYNAKXDOOZCL-UHFFFAOYSA-N
XLogP1.01
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.01
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-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(2-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 106262398
1-amino-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 65463974
1-amino-N-[2-(2-fluorophenyl)ethyl]cyclopentane-1-carboxamide
CID 60867022
1-N',1-N'-diethyl-1-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977349
1-N-[2-(3-chlorophenyl)ethyl]-1-N'-[2-(2-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977360
1-(N'-hydroxycarbamimidoyl)-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 76920459
1-N'-(4-chlorophenyl)-1-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977390
N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80594714
1-N-[2-(2-fluorophenyl)ethyl]-1-N'-(2-morpholin-4-ylethyl)cyclopropane-1,1-dicarboxamide
CID 108973603
1-[(E)-N'-hydroxycarbamimidoyl]-N-(3-phenoxypropyl)cyclopropane-1-carboxamide
CID 80597497
N-[2-(2-fluorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926629
ethyl 4-[[1-[2-(2-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108977427

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (CID 80591512) is N-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is N/C(=N/O)C1(C(=O)NCCc2ccccc2F)CC1.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The InChIKey is XYNYNAKXDOOZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c14-10-4-2-1-3-9(10)5-8-16-12(18)13(6-7-13)11(15)17-19/h1-4,19H,5-8H2,(H2,15,17)(H,16,18).
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
N-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide has a molecular weight of 265.29 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80591512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).