3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide

C12H14Cl2INO3 — CID 107866638

IUPAC3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide
SMILESCCC(CO)(CO)NC(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C12H14Cl2INO3/c1-2-12(5-17,6-18)16-11(19)8-3-7(13)4-9(14)10(8)15/h3-4,17-18H,2,5-6H2,1H3,(H,16,19)
InChIKeyNIQGDDWLWUJYPL-UHFFFAOYSA-N
MW418.06 g/mol
LogP2.46
Rot. Bonds5

About 3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide

3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide (PubChem CID 107866638) has the molecular formula C12H14Cl2INO3 and a molecular weight of 418.06 g/mol. Its IUPAC name is 3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide
PubChem CID107866638
Molecular FormulaC12H14Cl2INO3
Molecular Weight418.06 g/mol
Exact Mass416.94
IUPAC Name3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide
SMILESCCC(CO)(CO)NC(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C12H14Cl2INO3/c1-2-12(5-17,6-18)16-11(19)8-3-7(13)4-9(14)10(8)15/h3-4,17-18H,2,5-6H2,1H3,(H,16,19)
InChIKeyNIQGDDWLWUJYPL-UHFFFAOYSA-N
XLogP2.46
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.06
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 79792974
3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide
CID 103843634
5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 113434986
3,5-dichloro-N-ethoxy-2-iodobenzamide
CID 60700722
3,5-dichloro-N-[(2S)-1-hydroxybutan-2-yl]-2-iodobenzamide
CID 93033016
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517955
5-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-iodo-2-methoxybenzamide
CID 62522447
4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 82773237
ethyl 3,5-dichloro-2-iodobenzoate
CID 75361260
3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 104630033
3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide
CID 104629940
3,5-dichloro-N-(3-hydroxy-2-methylpropyl)-2-iodobenzamide
CID 65036837

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide?
The IUPAC name of 3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide (CID 107866638) is 3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide.
What is the SMILES notation for 3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide?
The canonical SMILES for 3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide is CCC(CO)(CO)NC(=O)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of 3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide?
The InChIKey is NIQGDDWLWUJYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2INO3/c1-2-12(5-17,6-18)16-11(19)8-3-7(13)4-9(14)10(8)15/h3-4,17-18H,2,5-6H2,1H3,(H,16,19).
What are the key properties of 3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide?
3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide has a molecular weight of 418.06 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide is sourced from PubChem (CID 107866638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).