N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide

C13H18BrN3O2 — CID 107790380

IUPACN-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C13H18BrN3O2/c1-13(2,3)7-11(18)16-10-5-4-8(6-9(10)14)12(15)17-19/h4-6,19H,7H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyUVPXSTRAQBTXTL-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.92
Rot. Bonds3

About N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide

N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide (PubChem CID 107790380) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide
PubChem CID107790380
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC NameN-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C13H18BrN3O2/c1-13(2,3)7-11(18)16-10-5-4-8(6-9(10)14)12(15)17-19/h4-6,19H,7H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyUVPXSTRAQBTXTL-UHFFFAOYSA-N
XLogP2.92
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.92
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-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 114001897
tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 107790395
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide
CID 107790328
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide
CID 107790367
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107790543
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide
CID 107790393
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide
CID 107800916
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 107790494
N-(2-bromo-4-carbamothioylphenyl)propanamide
CID 107789663
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methoxyacetamide
CID 104849887
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950953

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide (CID 107790380) is N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(/C(N)=N/O)cc1Br.
What is the InChIKey of N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is UVPXSTRAQBTXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-13(2,3)7-11(18)16-10-5-4-8(6-9(10)14)12(15)17-19/h4-6,19H,7H2,1-3H3,(H2,15,17)(H,16,18).
What are the key properties of N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide?
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 328.21 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 107790380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).