N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide

C12H16BrN3O2 — CID 82704318

IUPACN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C12H16BrN3O2/c1-12(2,3)11(17)15-9-5-4-7(13)6-8(9)10(14)16-18/h4-6,18H,1-3H3,(H2,14,16)(H,15,17)
InChIKeyHZSSRMMMSDLQAN-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.53
Rot. Bonds2

About N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide

N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 82704318) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
PubChem CID82704318
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC NameN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C12H16BrN3O2/c1-12(2,3)11(17)15-9-5-4-7(13)6-8(9)10(14)16-18/h4-6,18H,1-3H3,(H2,14,16)(H,15,17)
InChIKeyHZSSRMMMSDLQAN-UHFFFAOYSA-N
XLogP2.53
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.53
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-(2-acetyl-4-bromophenyl)-2,2-dimethylpropanamide
CID 11289508
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
CID 82703646
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 82703720
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbenzamide
CID 82697246
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 82704250
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4-iodobenzamide
CID 82697909
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 82697347
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide
CID 82698117
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 114827094
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide
CID 82703946
1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea
CID 82703350

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide (CID 82704318) is N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(Br)cc1/C(N)=N/O.
What is the InChIKey of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is HZSSRMMMSDLQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-12(2,3)11(17)15-9-5-4-7(13)6-8(9)10(14)16-18/h4-6,18H,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide?
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 314.18 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 82704318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).