3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide

C16H23BrN2O2 — CID 17218396

IUPAC3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NCCN(CC)CC)cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-4-11-21-15-8-7-13(12-14(15)17)16(20)18-9-10-19(5-2)6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,18,20)
InChIKeyAUIKVCMXDUASIC-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.09
Rot. Bonds9

About 3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide

3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide (PubChem CID 17218396) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide
PubChem CID17218396
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NCCN(CC)CC)cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-4-11-21-15-8-7-13(12-14(15)17)16(20)18-9-10-19(5-2)6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,18,20)
InChIKeyAUIKVCMXDUASIC-UHFFFAOYSA-N
XLogP3.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(2-methoxyethoxy)-N-prop-2-enylbenzamide
CID 15943188
3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17230007
3-bromo-N-[8-[(3-bromo-4-ethoxybenzoyl)amino]octyl]-4-ethoxybenzamide
CID 17233431
4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide
CID 58155168
3-bromo-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-methylbenzamide
CID 17229756
3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide
CID 17067213
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 24551293
3-bromo-N-butyl-4-ethoxybenzamide
CID 17142993
3-bromo-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 2941785
N-[3-(diethylamino)propyl]-3,4-dimethoxybenzamide
CID 3340363
3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide
CID 17067187
3-bromo-4-prop-2-enoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 17067211

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide?
The IUPAC name of 3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide (CID 17218396) is 3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide.
What is the SMILES notation for 3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide?
The canonical SMILES for 3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)NCCN(CC)CC)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide?
The InChIKey is AUIKVCMXDUASIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-4-11-21-15-8-7-13(12-14(15)17)16(20)18-9-10-19(5-2)6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,18,20).
What are the key properties of 3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide?
3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide has a molecular weight of 355.28 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 17218396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).