3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide

C15H21IN2O — CID 51658000

IUPAC3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide
SMILESCC[C@@H](CNC(=O)c1cccc(I)c1)N1CCCC1
InChIInChI=1S/C15H21IN2O/c1-2-14(18-8-3-4-9-18)11-17-15(19)12-6-5-7-13(16)10-12/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyWTTICJJJDBRWBM-AWEZNQCLSA-N
MW372.25 g/mol
LogP2.90
Rot. Bonds5

About 3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide

3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide (PubChem CID 51658000) has the molecular formula C15H21IN2O and a molecular weight of 372.25 g/mol. Its IUPAC name is 3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide.

Molecular Properties

Compound Name3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide
PubChem CID51658000
Molecular FormulaC15H21IN2O
Molecular Weight372.25 g/mol
Exact Mass372.07
IUPAC Name3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide
SMILESCC[C@@H](CNC(=O)c1cccc(I)c1)N1CCCC1
InChIInChI=1S/C15H21IN2O/c1-2-14(18-8-3-4-9-18)11-17-15(19)12-6-5-7-13(16)10-12/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyWTTICJJJDBRWBM-AWEZNQCLSA-N
XLogP2.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[(2R)-2-pyrrolidin-1-ylbutyl]benzamide
CID 51658006
3-iodo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005771
3-morpholin-4-ylsulfonyl-N-(2-pyrrolidin-1-ylbutyl)benzamide
CID 43064823
N-(2-bromopropyl)-3-iodobenzamide
CID 114308846
3-iodo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 60682573
3-bromo-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 51710424
3-methoxy-N-(4-methyl-2-pyrrolidin-1-ylpentyl)benzamide
CID 110403480
N-(2-pyrrolidin-1-ylbutyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 43064788
1-methylsulfonyl-N-(2-pyrrolidin-1-ylbutyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 43064866
4-(diethylsulfamoyl)-N-(2-pyrrolidin-1-ylbutyl)benzamide
CID 43064828
3-fluoro-N-(3-phenyl-2-pyrrolidin-1-ylpropyl)benzamide
CID 110403888
N-(2-amino-3-hydroxybutyl)-3-iodobenzamide
CID 64539149

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide?
The IUPAC name of 3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide (CID 51658000) is 3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide.
What is the SMILES notation for 3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide?
The canonical SMILES for 3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide is CC[C@@H](CNC(=O)c1cccc(I)c1)N1CCCC1.
What is the InChIKey of 3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide?
The InChIKey is WTTICJJJDBRWBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21IN2O/c1-2-14(18-8-3-4-9-18)11-17-15(19)12-6-5-7-13(16)10-12/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,17,19)/t14-/m0/s1.
What are the key properties of 3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide?
3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide has a molecular weight of 372.25 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(2S)-2-pyrrolidin-1-ylbutyl]benzamide is sourced from PubChem (CID 51658000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).