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

C12H16BrN3O3 — CID 82703946

IUPACN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide
SMILESCCOCCC(=O)Nc1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C12H16BrN3O3/c1-2-19-6-5-11(17)15-10-4-3-8(13)7-9(10)12(14)16-18/h3-4,7,18H,2,5-6H2,1H3,(H2,14,16)(H,15,17)
InChIKeyXMVGECWCTJICLT-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.91
Rot. Bonds6

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

N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide (PubChem CID 82703946) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide
PubChem CID82703946
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC NameN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide
SMILESCCOCCC(=O)Nc1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C12H16BrN3O3/c1-2-19-6-5-11(17)15-10-4-3-8(13)7-9(10)12(14)16-18/h3-4,7,18H,2,5-6H2,1H3,(H2,14,16)(H,15,17)
InChIKeyXMVGECWCTJICLT-UHFFFAOYSA-N
XLogP1.91
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 82703720
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 107800557
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
CID 82703646
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 107800560
4-bromo-2-(3-ethoxypropanoylamino)benzoic acid
CID 55091786
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 82704318
N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
CID 82703652
5-bromo-2-(butanoylamino)benzamide
CID 12989236
N-(4-bromo-2-ethylphenyl)-4-ethoxybutanamide
CID 81003248
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylsulfanylpropanamide
CID 107800712
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide
CID 77050416

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide?
The IUPAC name of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide (CID 82703946) is N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide.
What is the SMILES notation for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide?
The canonical SMILES for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide is CCOCCC(=O)Nc1ccc(Br)cc1/C(N)=N/O.
What is the InChIKey of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide?
The InChIKey is XMVGECWCTJICLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-2-19-6-5-11(17)15-10-4-3-8(13)7-9(10)12(14)16-18/h3-4,7,18H,2,5-6H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide?
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide has a molecular weight of 330.18 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide is sourced from PubChem (CID 82703946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).