N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide

C15H20BrN3O2 — CID 107800722

IUPACN-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)Nc2cc(Br)ccc2/C(N)=N/O)CC1
InChIInChI=1S/C15H20BrN3O2/c1-9-2-4-10(5-3-9)15(20)18-13-8-11(16)6-7-12(13)14(17)19-21/h6-10,21H,2-5H2,1H3,(H2,17,19)(H,18,20)
InChIKeyBHOWDBGCRVFZHR-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.31
Rot. Bonds3

About N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide

N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide (PubChem CID 107800722) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide
PubChem CID107800722
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC NameN-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)Nc2cc(Br)ccc2/C(N)=N/O)CC1
InChIInChI=1S/C15H20BrN3O2/c1-9-2-4-10(5-3-9)15(20)18-13-8-11(16)6-7-12(13)14(17)19-21/h6-10,21H,2-5H2,1H3,(H2,17,19)(H,18,20)
InChIKeyBHOWDBGCRVFZHR-UHFFFAOYSA-N
XLogP3.31
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.31
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-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107800714
N-(5-bromo-2-carbamothioylphenyl)cyclopropanecarboxamide
CID 107798666
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea
CID 114002745
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 82704250
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 107800560
N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide
CID 114002608
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclohexylurea
CID 107800939
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 114827094
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylsulfanylpropanamide
CID 107800712
4-bromo-N'-hydroxy-2-(4-methylcyclohexyl)oxybenzenecarboximidamide
CID 114904230
3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea
CID 107800929
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 107800557

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide (CID 107800722) is N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide is CC1CCC(C(=O)Nc2cc(Br)ccc2/C(N)=N/O)CC1.
What is the InChIKey of N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is BHOWDBGCRVFZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-9-2-4-10(5-3-9)15(20)18-13-8-11(16)6-7-12(13)14(17)19-21/h6-10,21H,2-5H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide?
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 354.25 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 107800722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).