N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide

C14H18BrN3O3 — CID 82858720

IUPACN-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
SMILESCOc1cc(NC(=O)C2(/C(N)=N/O)CC(C)C2)ccc1Br
InChIInChI=1S/C14H18BrN3O3/c1-8-6-14(7-8,12(16)18-20)13(19)17-9-3-4-10(15)11(5-9)21-2/h3-5,8,20H,6-7H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyZTTIAIIPCXTGGG-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.56
Rot. Bonds4

About N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide

N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide (PubChem CID 82858720) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
PubChem CID82858720
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC NameN-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
SMILESCOc1cc(NC(=O)C2(/C(N)=N/O)CC(C)C2)ccc1Br
InChIInChI=1S/C14H18BrN3O3/c1-8-6-14(7-8,12(16)18-20)13(19)17-9-3-4-10(15)11(5-9)21-2/h3-5,8,20H,6-7H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyZTTIAIIPCXTGGG-UHFFFAOYSA-N
XLogP2.56
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 82860120
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxy-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 80593283
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82860618
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(4-propylphenyl)cyclobutane-1-carboxamide
CID 80593406
N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80596685
N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919300
4-amino-N-(4-bromo-3-methoxyphenyl)-3-methyloxolane-3-carboxamide
CID 82868045
1-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034788
N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80590831
(2Z)-N-(4-bromo-3-methoxyphenyl)-2-hydroxyiminoacetamide
CID 86675606
N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 82756973
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
CID 82867312

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide (CID 82858720) is N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide is COc1cc(NC(=O)C2(/C(N)=N/O)CC(C)C2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
The InChIKey is ZTTIAIIPCXTGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-8-6-14(7-8,12(16)18-20)13(19)17-9-3-4-10(15)11(5-9)21-2/h3-5,8,20H,6-7H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide has a molecular weight of 356.22 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 82858720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).