3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide

C12H14ClIN2O — CID 103806363

IUPAC3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCN1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H14ClIN2O/c13-10-6-8(3-4-11(10)14)12(17)16-7-9-2-1-5-15-9/h3-4,6,9,15H,1-2,5,7H2,(H,16,17)
InChIKeyUABAWFTXYBUFLY-UHFFFAOYSA-N
MW364.61 g/mol
LogP2.43
Rot. Bonds3

About 3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide

3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide (PubChem CID 103806363) has the molecular formula C12H14ClIN2O and a molecular weight of 364.61 g/mol. Its IUPAC name is 3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide
PubChem CID103806363
Molecular FormulaC12H14ClIN2O
Molecular Weight364.61 g/mol
Exact Mass363.98
IUPAC Name3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCN1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H14ClIN2O/c13-10-6-8(3-4-11(10)14)12(17)16-7-9-2-1-5-15-9/h3-4,6,9,15H,1-2,5,7H2,(H,16,17)
InChIKeyUABAWFTXYBUFLY-UHFFFAOYSA-N
XLogP2.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.61
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-hydroxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62539853
3-chloro-N-[(2-hydroxycyclohexyl)methyl]-4-iodobenzamide
CID 103736731
3-bromo-4-chloro-N-(piperidin-2-ylmethyl)benzamide
CID 107990193
3-chloro-N-(cyclopropylmethyl)-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106608291
N-(pyrrolidin-2-ylmethyl)naphthalene-2-carboxamide;hydrochloride
CID 119514272
N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide
CID 103212533
3-chloro-4-iodo-N-(2-methylpiperidin-3-yl)benzamide
CID 103209748
N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide
CID 114147750
3-chloro-N-(2-cyclohexylethyl)-4-iodobenzamide
CID 103221269
N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-3-carboxamide
CID 83619395
3-chloro-4-iodo-N-[(3S)-piperidin-3-yl]benzamide
CID 103866566
3-methoxy-4-methyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119509893

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide?
The IUPAC name of 3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide (CID 103806363) is 3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide is O=C(NCC1CCCN1)c1ccc(I)c(Cl)c1.
What is the InChIKey of 3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide?
The InChIKey is UABAWFTXYBUFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClIN2O/c13-10-6-8(3-4-11(10)14)12(17)16-7-9-2-1-5-15-9/h3-4,6,9,15H,1-2,5,7H2,(H,16,17).
What are the key properties of 3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide?
3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide has a molecular weight of 364.61 g/mol, XLogP of 2.43, 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-(pyrrolidin-2-ylmethyl)benzamide is sourced from PubChem (CID 103806363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).