N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

C13H16ClN3O2 — CID 80591093

IUPACN-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCc2ccccc2Cl)CCC1
InChIInChI=1S/C13H16ClN3O2/c14-10-5-2-1-4-9(10)8-16-12(18)13(6-3-7-13)11(15)17-19/h1-2,4-5,19H,3,6-8H2,(H2,15,17)(H,16,18)
InChIKeyNSARLDRRJDZBOR-UHFFFAOYSA-N
MW281.74 g/mol
LogP1.87
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (PubChem CID 80591093) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
PubChem CID80591093
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC NameN-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCc2ccccc2Cl)CCC1
InChIInChI=1S/C13H16ClN3O2/c14-10-5-2-1-4-9(10)8-16-12(18)13(6-3-7-13)11(15)17-19/h1-2,4-5,19H,3,6-8H2,(H2,15,17)(H,16,18)
InChIKeyNSARLDRRJDZBOR-UHFFFAOYSA-N
XLogP1.87
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.87
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-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758
N-(2-ethylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591274
1-(aminomethyl)-N-[(2-chlorophenyl)methyl]cyclopentane-1-carboxamide
CID 81484979
N-(2,6-dichlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80594224
N-[(4-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919837
1-N'-[(2-chlorophenyl)methyl]-1-N-(3-methylbutyl)cyclopropane-1,1-dicarboxamide
CID 108975947
N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919332
N-[1-(2-chlorophenyl)ethyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76921408
N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80594461
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide
CID 80597123
1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide
CID 80590428
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methyl-4-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 114701583

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (CID 80591093) is N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is N/C(=N/O)C1(C(=O)NCc2ccccc2Cl)CCC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The InChIKey is NSARLDRRJDZBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c14-10-5-2-1-4-9(10)8-16-12(18)13(6-3-7-13)11(15)17-19/h1-2,4-5,19H,3,6-8H2,(H2,15,17)(H,16,18).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide has a molecular weight of 281.74 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80591093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).