3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide

C14H18BrN3O — CID 107489144

IUPAC3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide
SMILESNC(=O)c1ccc(NCCC2=CCNCC2)c(Br)c1
InChIInChI=1S/C14H18BrN3O/c15-12-9-11(14(16)19)1-2-13(12)18-8-5-10-3-6-17-7-4-10/h1-3,9,17-18H,4-8H2,(H2,16,19)
InChIKeyMLSGLQHRRSXBNO-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.27
Rot. Bonds5

About 3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide

3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide (PubChem CID 107489144) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide.

Molecular Properties

Compound Name3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide
PubChem CID107489144
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide
SMILESNC(=O)c1ccc(NCCC2=CCNCC2)c(Br)c1
InChIInChI=1S/C14H18BrN3O/c15-12-9-11(14(16)19)1-2-13(12)18-8-5-10-3-6-17-7-4-10/h1-3,9,17-18H,4-8H2,(H2,16,19)
InChIKeyMLSGLQHRRSXBNO-UHFFFAOYSA-N
XLogP2.27
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.27
H-Bond Donors ≤ 53
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-(3-piperazin-1-ylpropylamino)benzamide
CID 82810071
3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 114009477
3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104973102
2,6-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-3-carboxamide
CID 107488661
4-[2-(cyclohexen-1-yl)ethylamino]-3-fluorobenzamide
CID 126811874
6-(2-bromo-4-carbamoylanilino)hexanoic acid
CID 82796914
4-amino-3-[2-(cyclopenten-1-yl)ethylamino]benzamide
CID 114152757
6-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-2-carboxamide
CID 107489464
2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid
CID 82797047
4,6-dimethyl-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-3-carboxamide
CID 107488718
2-bromo-4-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
CID 107487324
4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline
CID 107489470

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide?
The IUPAC name of 3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide (CID 107489144) is 3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide.
What is the SMILES notation for 3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide?
The canonical SMILES for 3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide is NC(=O)c1ccc(NCCC2=CCNCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide?
The InChIKey is MLSGLQHRRSXBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c15-12-9-11(14(16)19)1-2-13(12)18-8-5-10-3-6-17-7-4-10/h1-3,9,17-18H,4-8H2,(H2,16,19).
What are the key properties of 3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide?
3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide has a molecular weight of 324.22 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide is sourced from PubChem (CID 107489144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).