N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride

C13H18ClIN2O2 — CID 120948282

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride
SMILESCc1ccc(I)c(C(=O)NCC2CNCC2O)c1.Cl
InChIInChI=1S/C13H17IN2O2.ClH/c1-8-2-3-11(14)10(4-8)13(18)16-6-9-5-15-7-12(9)17;/h2-4,9,12,15,17H,5-7H2,1H3,(H,16,18);1H
InChIKeyMZNAATCQZFKCEL-UHFFFAOYSA-N
MW396.66 g/mol
LogP1.33
Rot. Bonds3

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride (PubChem CID 120948282) has the molecular formula C13H18ClIN2O2 and a molecular weight of 396.66 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride
PubChem CID120948282
Molecular FormulaC13H18ClIN2O2
Molecular Weight396.66 g/mol
Exact Mass396.01
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride
SMILESCc1ccc(I)c(C(=O)NCC2CNCC2O)c1.Cl
InChIInChI=1S/C13H17IN2O2.ClH/c1-8-2-3-11(14)10(4-8)13(18)16-6-9-5-15-7-12(9)17;/h2-4,9,12,15,17H,5-7H2,1H3,(H,16,18);1H
InChIKeyMZNAATCQZFKCEL-UHFFFAOYSA-N
XLogP1.33
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.66
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylbenzamide
CID 120944490
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-iodobenzamide;hydrochloride
CID 120946362
2-iodo-5-methyl-N-(piperidin-3-ylmethyl)benzamide
CID 119461515
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride
CID 120944879
5-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylbenzamide;hydrochloride
CID 120946846
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 120946334
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-1H-indazole-7-carboxamide;hydrochloride
CID 120945039
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpyridine-3-carboxamide;dihydrochloride
CID 120944751
4-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-iodobenzamide;hydrochloride
CID 120945283
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-1H-indazole-7-carboxamide
CID 120945040
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylfuran-2-carboxamide;hydrochloride
CID 120948004
4-chloro-2-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 120945409

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride (CID 120948282) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride is Cc1ccc(I)c(C(=O)NCC2CNCC2O)c1.Cl.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride?
The InChIKey is MZNAATCQZFKCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O2.ClH/c1-8-2-3-11(14)10(4-8)13(18)16-6-9-5-15-7-12(9)17;/h2-4,9,12,15,17H,5-7H2,1H3,(H,16,18);1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride has a molecular weight of 396.66 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride is sourced from PubChem (CID 120948282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).