N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide

C13H17BrClN3O2 — CID 104724960

IUPACN-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
SMILESCc1cc(Br)c(NC(=O)C(/C(N)=N/O)C(C)C)cc1Cl
InChIInChI=1S/C13H17BrClN3O2/c1-6(2)11(12(16)18-20)13(19)17-10-5-9(15)7(3)4-8(10)14/h4-6,11,20H,1-3H3,(H2,16,18)(H,17,19)
InChIKeyJHZSSMGWRIZMGD-UHFFFAOYSA-N
MW362.66 g/mol
LogP3.37
Rot. Bonds4

About N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide

N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide (PubChem CID 104724960) has the molecular formula C13H17BrClN3O2 and a molecular weight of 362.66 g/mol. Its IUPAC name is N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
PubChem CID104724960
Molecular FormulaC13H17BrClN3O2
Molecular Weight362.66 g/mol
Exact Mass361.02
IUPAC NameN-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
SMILESCc1cc(Br)c(NC(=O)C(/C(N)=N/O)C(C)C)cc1Cl
InChIInChI=1S/C13H17BrClN3O2/c1-6(2)11(12(16)18-20)13(19)17-10-5-9(15)7(3)4-8(10)14/h4-6,11,20H,1-3H3,(H2,16,18)(H,17,19)
InChIKeyJHZSSMGWRIZMGD-UHFFFAOYSA-N
XLogP3.37
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.66
LogP ≤ 53.37
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-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 107615226
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide
CID 113445501
N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 102854625
N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77011754
N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77069948
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide
CID 104903984
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723691
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723589
(3Z)-3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 104724954
N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925915
3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide
CID 104723649
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 104724729

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
The IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide (CID 104724960) is N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide.
What is the SMILES notation for N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
The canonical SMILES for N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide is Cc1cc(Br)c(NC(=O)C(/C(N)=N/O)C(C)C)cc1Cl.
What is the InChIKey of N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
The InChIKey is JHZSSMGWRIZMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN3O2/c1-6(2)11(12(16)18-20)13(19)17-10-5-9(15)7(3)4-8(10)14/h4-6,11,20H,1-3H3,(H2,16,18)(H,17,19).
What are the key properties of N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide has a molecular weight of 362.66 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide is sourced from PubChem (CID 104724960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).