N-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide

C12H15BrClN3O2 — CID 107615226

IUPACN-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc(Br)c(Cl)c1)/C(N)=N/O
InChIInChI=1S/C12H15BrClN3O2/c1-6(2)10(11(15)17-19)12(18)16-7-3-4-8(13)9(14)5-7/h3-6,10,19H,1-2H3,(H2,15,17)(H,16,18)
InChIKeyRPGLNYQRFFOVMQ-UHFFFAOYSA-N
MW348.63 g/mol
LogP3.06
Rot. Bonds4

About N-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide

N-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide (PubChem CID 107615226) has the molecular formula C12H15BrClN3O2 and a molecular weight of 348.63 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
PubChem CID107615226
Molecular FormulaC12H15BrClN3O2
Molecular Weight348.63 g/mol
Exact Mass347.00
IUPAC NameN-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc(Br)c(Cl)c1)/C(N)=N/O
InChIInChI=1S/C12H15BrClN3O2/c1-6(2)10(11(15)17-19)12(18)16-7-3-4-8(13)9(14)5-7/h3-6,10,19H,1-2H3,(H2,15,17)(H,16,18)
InChIKeyRPGLNYQRFFOVMQ-UHFFFAOYSA-N
XLogP3.06
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 53.06
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-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925189
N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77011754
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide
CID 76925473
N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 104724960
N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76926907
2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 107615349
N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77069948
N-(3-fluoro-4-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925497
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 76925332
N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 102854625
N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide
CID 107615223
(3Z)-3-amino-N-(2-bromo-5-chlorophenyl)-3-hydroxyimino-2-methylpropanamide
CID 81274652

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide (CID 107615226) is N-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide is CC(C)C(C(=O)Nc1ccc(Br)c(Cl)c1)/C(N)=N/O.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
The InChIKey is RPGLNYQRFFOVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN3O2/c1-6(2)10(11(15)17-19)12(18)16-7-3-4-8(13)9(14)5-7/h3-6,10,19H,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
N-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide has a molecular weight of 348.63 g/mol, XLogP of 3.06, 4 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)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide is sourced from PubChem (CID 107615226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).