N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide

C14H17BrClN3O2 — CID 107615223

IUPACN-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2ccc(Br)c(Cl)c2)CCCCC1
InChIInChI=1S/C14H17BrClN3O2/c15-10-5-4-9(8-11(10)16)18-13(20)14(12(17)19-21)6-2-1-3-7-14/h4-5,8,21H,1-3,6-7H2,(H2,17,19)(H,18,20)
InChIKeyQWHLGYKLFKGBAQ-UHFFFAOYSA-N
MW374.67 g/mol
LogP3.74
Rot. Bonds3

About N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide

N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 107615223) has the molecular formula C14H17BrClN3O2 and a molecular weight of 374.67 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide
PubChem CID107615223
Molecular FormulaC14H17BrClN3O2
Molecular Weight374.67 g/mol
Exact Mass373.02
IUPAC NameN-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2ccc(Br)c(Cl)c2)CCCCC1
InChIInChI=1S/C14H17BrClN3O2/c15-10-5-4-9(8-11(10)16)18-13(20)14(12(17)19-21)6-2-1-3-7-14/h4-5,8,21H,1-3,6-7H2,(H2,17,19)(H,18,20)
InChIKeyQWHLGYKLFKGBAQ-UHFFFAOYSA-N
XLogP3.74
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 53.74
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-chlorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920148
N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919300
1-(N'-hydroxycarbamimidoyl)-N-phenylcyclohexane-1-carboxamide
CID 76919909
N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591517
N-(4-chloro-3-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597009
N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 82860120
N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590693
N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590768
1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide
CID 76919403
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 80591266
N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 107615208
1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide
CID 80590428

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide (CID 107615223) is N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide is N/C(=N/O)C1(C(=O)Nc2ccc(Br)c(Cl)c2)CCCCC1.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is QWHLGYKLFKGBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O2/c15-10-5-4-9(8-11(10)16)18-13(20)14(12(17)19-21)6-2-1-3-7-14/h4-5,8,21H,1-3,6-7H2,(H2,17,19)(H,18,20).
What are the key properties of N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide?
N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 374.67 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 107615223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).