N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

C12H14ClN3O2 — CID 80591517

IUPACN-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2cccc(Cl)c2)CCC1
InChIInChI=1S/C12H14ClN3O2/c13-8-3-1-4-9(7-8)15-11(17)12(5-2-6-12)10(14)16-18/h1,3-4,7,18H,2,5-6H2,(H2,14,16)(H,15,17)
InChIKeyAPZXSBWSJNBYDH-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.20
Rot. Bonds3

About N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (PubChem CID 80591517) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
PubChem CID80591517
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC NameN-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2cccc(Cl)c2)CCC1
InChIInChI=1S/C12H14ClN3O2/c13-8-3-1-4-9(7-8)15-11(17)12(5-2-6-12)10(14)16-18/h1,3-4,7,18H,2,5-6H2,(H2,14,16)(H,15,17)
InChIKeyAPZXSBWSJNBYDH-UHFFFAOYSA-N
XLogP2.20
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.20
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-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide
CID 80590428
N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590768
N-(4-chlorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920148
1-(N'-hydroxycarbamimidoyl)-N-phenylcyclohexane-1-carboxamide
CID 76919909
N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80597472
N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590693
1-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096058
1-[(E)-N'-hydroxycarbamimidoyl]-N-pyridin-3-ylcyclobutane-1-carboxamide
CID 80590918
N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide
CID 107615223
1-(N'-hydroxycarbamimidoyl)-N-[3-(methoxymethyl)phenyl]cyclopentane-1-carboxamide
CID 76921301
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 80591266
N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919300

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (CID 80591517) is N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is N/C(=N/O)C1(C(=O)Nc2cccc(Cl)c2)CCC1.
What is the InChIKey of N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The InChIKey is APZXSBWSJNBYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c13-8-3-1-4-9(7-8)15-11(17)12(5-2-6-12)10(14)16-18/h1,3-4,7,18H,2,5-6H2,(H2,14,16)(H,15,17).
What are the key properties of N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide has a molecular weight of 267.72 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80591517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).