3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide

C13H14ClIN2O — CID 104954986

IUPAC3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
SMILESO=C(NCC1=CCNCC1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H14ClIN2O/c14-11-7-10(1-2-12(11)15)13(18)17-8-9-3-5-16-6-4-9/h1-3,7,16H,4-6,8H2,(H,17,18)
InChIKeyWELFDTNUHVYNJV-UHFFFAOYSA-N
MW376.63 g/mol
LogP2.59
Rot. Bonds3

About 3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide

3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide (PubChem CID 104954986) has the molecular formula C13H14ClIN2O and a molecular weight of 376.63 g/mol. Its IUPAC name is 3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
PubChem CID104954986
Molecular FormulaC13H14ClIN2O
Molecular Weight376.63 g/mol
Exact Mass375.98
IUPAC Name3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
SMILESO=C(NCC1=CCNCC1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H14ClIN2O/c14-11-7-10(1-2-12(11)15)13(18)17-8-9-3-5-16-6-4-9/h1-3,7,16H,4-6,8H2,(H,17,18)
InChIKeyWELFDTNUHVYNJV-UHFFFAOYSA-N
XLogP2.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
CID 107672292
3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
CID 104954975
3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 103805894
2,4-dichloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
CID 114693780
3-chloro-4-iodo-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119448751
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1H-indazole-6-carboxamide
CID 114693720
3-chloro-4-iodo-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 103209637
3-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
CID 107098368
3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide
CID 103806363
3-chloro-4-iodo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 103734735
3-chloro-N-(2,2-difluoroethyl)-4-iodobenzamide
CID 103737133
3-chloro-4-iodo-N-(3-iodopropyl)benzamide
CID 103212807

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide?
The IUPAC name of 3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide (CID 104954986) is 3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide is O=C(NCC1=CCNCC1)c1ccc(I)c(Cl)c1.
What is the InChIKey of 3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide?
The InChIKey is WELFDTNUHVYNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClIN2O/c14-11-7-10(1-2-12(11)15)13(18)17-8-9-3-5-16-6-4-9/h1-3,7,16H,4-6,8H2,(H,17,18).
What are the key properties of 3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide?
3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide has a molecular weight of 376.63 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 104954986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).