3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide

C16H20Br2N2O2 — CID 154093472

IUPAC3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide
SMILESC#CCOc1c(Br)cc(Br)cc1C(=O)NCCN(CC)CC
InChIInChI=1S/C16H20Br2N2O2/c1-4-9-22-15-13(10-12(17)11-14(15)18)16(21)19-7-8-20(5-2)6-3/h1,10-11H,5-9H2,2-3H3,(H,19,21)
InChIKeySJVUVVMGPMNICD-UHFFFAOYSA-N
MW432.16 g/mol
LogP3.30
Rot. Bonds8

About 3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide

3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide (PubChem CID 154093472) has the molecular formula C16H20Br2N2O2 and a molecular weight of 432.16 g/mol. Its IUPAC name is 3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide
PubChem CID154093472
Molecular FormulaC16H20Br2N2O2
Molecular Weight432.16 g/mol
Exact Mass429.99
IUPAC Name3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide
SMILESC#CCOc1c(Br)cc(Br)cc1C(=O)NCCN(CC)CC
InChIInChI=1S/C16H20Br2N2O2/c1-4-9-22-15-13(10-12(17)11-14(15)18)16(21)19-7-8-20(5-2)6-3/h1,10-11H,5-9H2,2-3H3,(H,19,21)
InChIKeySJVUVVMGPMNICD-UHFFFAOYSA-N
XLogP3.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.16
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 24691608
3-[2-[2-[bis[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethyl-[2-[(5-bromo-3-carboxy-2-methoxybenzoyl)amino]ethyl]amino]ethylcarbamoyl]-5-bromo-2-methoxybenzoic acid
CID 147134660
4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide
CID 107019687
4-amino-5-bromo-N-[2-(diethylamino)ethyl]-2-hydroxybenzamide
CID 102129592
6,8-dibromo-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide
CID 54707079
2-bromo-N-[2-[ethyl(propyl)amino]ethyl]-5-methoxybenzamide
CID 103719286
3-bromo-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 2941785
2,5-diamino-N-[2-(diethylamino)ethyl]benzamide
CID 21398311
3-bromo-N-[2-(diethylamino)ethyl]pyridine-2-carboxamide
CID 107517764
5-bromo-N-[3-(diethylamino)propyl]-2-iodobenzamide
CID 103600067
5-bromo-N-[2-[2-(diethylamino)ethoxy]ethyl]-2-methoxybenzamide
CID 110612673
5-bromo-N-[2-(diethylamino)ethyl]-2-(4-iodo-2-methylanilino)benzamide
CID 22226090

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide?
The IUPAC name of 3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide (CID 154093472) is 3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide is C#CCOc1c(Br)cc(Br)cc1C(=O)NCCN(CC)CC.
What is the InChIKey of 3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide?
The InChIKey is SJVUVVMGPMNICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2N2O2/c1-4-9-22-15-13(10-12(17)11-14(15)18)16(21)19-7-8-20(5-2)6-3/h1,10-11H,5-9H2,2-3H3,(H,19,21).
What are the key properties of 3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide?
3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide has a molecular weight of 432.16 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[2-(diethylamino)ethyl]-2-prop-2-ynoxybenzamide is sourced from PubChem (CID 154093472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).