2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride

C12H15Cl2IN2O2 — CID 120944879

IUPAC2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)c1ccc(I)cc1Cl
InChIInChI=1S/C12H14ClIN2O2.ClH/c13-10-3-8(14)1-2-9(10)12(18)16-5-7-4-15-6-11(7)17;/h1-3,7,11,15,17H,4-6H2,(H,16,18);1H
InChIKeyLEGLQTHBWZSJIO-UHFFFAOYSA-N
MW417.07 g/mol
LogP1.68
Rot. Bonds3

About 2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride

2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride (PubChem CID 120944879) has the molecular formula C12H15Cl2IN2O2 and a molecular weight of 417.07 g/mol. Its IUPAC name is 2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride
PubChem CID120944879
Molecular FormulaC12H15Cl2IN2O2
Molecular Weight417.07 g/mol
Exact Mass415.96
IUPAC Name2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)c1ccc(I)cc1Cl
InChIInChI=1S/C12H14ClIN2O2.ClH/c13-10-3-8(14)1-2-9(10)12(18)16-5-7-4-15-6-11(7)17;/h1-3,7,11,15,17H,4-6H2,(H,16,18);1H
InChIKeyLEGLQTHBWZSJIO-UHFFFAOYSA-N
XLogP1.68
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.07
LogP ≤ 51.68
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-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-iodobenzamide;hydrochloride
CID 120946362
4-chloro-2-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 120945409
4-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-iodobenzamide;hydrochloride
CID 120945283
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(tetrazol-1-yl)benzamide
CID 120945715
2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride
CID 120948818
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride
CID 120948282
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-(3-methylbutanoylamino)benzamide;hydrochloride
CID 120948248
2-chloro-4-iodo-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451115
5-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylbenzamide;hydrochloride
CID 120946846
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-iodo-1H-indazole-3-carboxamide
CID 120945759
N-(3-aminopropyl)-2-chloro-4-iodobenzamide;hydrochloride
CID 119406253
4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride
CID 120948188

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride?
The IUPAC name of 2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride (CID 120944879) is 2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride?
The canonical SMILES for 2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride is Cl.O=C(NCC1CNCC1O)c1ccc(I)cc1Cl.
What is the InChIKey of 2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride?
The InChIKey is LEGLQTHBWZSJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClIN2O2.ClH/c13-10-3-8(14)1-2-9(10)12(18)16-5-7-4-15-6-11(7)17;/h1-3,7,11,15,17H,4-6H2,(H,16,18);1H.
What are the key properties of 2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride?
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride has a molecular weight of 417.07 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride is sourced from PubChem (CID 120944879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).