N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide

C13H15ClFN3O2 — CID 80590831

IUPACN-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2ccc(F)cc2Cl)(/C(N)=N/O)C1
InChIInChI=1S/C13H15ClFN3O2/c1-7-5-13(6-7,11(16)18-20)12(19)17-10-3-2-8(15)4-9(10)14/h2-4,7,20H,5-6H2,1H3,(H2,16,18)(H,17,19)
InChIKeyASYNUQASPHVKIV-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.58
Rot. Bonds3

About N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide

N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide (PubChem CID 80590831) has the molecular formula C13H15ClFN3O2 and a molecular weight of 299.73 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
PubChem CID80590831
Molecular FormulaC13H15ClFN3O2
Molecular Weight299.73 g/mol
Exact Mass299.08
IUPAC NameN-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2ccc(F)cc2Cl)(/C(N)=N/O)C1
InChIInChI=1S/C13H15ClFN3O2/c1-7-5-13(6-7,11(16)18-20)12(19)17-10-3-2-8(15)4-9(10)14/h2-4,7,20H,5-6H2,1H3,(H2,16,18)(H,17,19)
InChIKeyASYNUQASPHVKIV-UHFFFAOYSA-N
XLogP2.58
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.58
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

N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80596685
N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 83073829
N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 107530743
1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide
CID 83078579
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598660
1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 107625996
N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 82858720
N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 107615208
N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76919442
N-(2-chloro-4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 113223020
N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80591449
N-(4-chloro-3-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597009

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide (CID 80590831) is N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)Nc2ccc(F)cc2Cl)(/C(N)=N/O)C1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
The InChIKey is ASYNUQASPHVKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O2/c1-7-5-13(6-7,11(16)18-20)12(19)17-10-3-2-8(15)4-9(10)14/h2-4,7,20H,5-6H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide has a molecular weight of 299.73 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80590831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).