3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide

C14H18Cl2INO2 — CID 103843634

IUPAC3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide
SMILESCCC(CC)(CO)CNC(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C14H18Cl2INO2/c1-3-14(4-2,8-19)7-18-13(20)10-5-9(15)6-11(16)12(10)17/h5-6,19H,3-4,7-8H2,1-2H3,(H,18,20)
InChIKeyBMQDOCBGNRPPMR-UHFFFAOYSA-N
MW430.11 g/mol
LogP4.13
Rot. Bonds6

About 3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide

3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide (PubChem CID 103843634) has the molecular formula C14H18Cl2INO2 and a molecular weight of 430.11 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide
PubChem CID103843634
Molecular FormulaC14H18Cl2INO2
Molecular Weight430.11 g/mol
Exact Mass428.98
IUPAC Name3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide
SMILESCCC(CC)(CO)CNC(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C14H18Cl2INO2/c1-3-14(4-2,8-19)7-18-13(20)10-5-9(15)6-11(16)12(10)17/h5-6,19H,3-4,7-8H2,1-2H3,(H,18,20)
InChIKeyBMQDOCBGNRPPMR-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.11
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide
CID 107866638
3-[(3,5-dichloro-2-iodobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172799
3,5-dichloro-N-(3-hydroxy-2-methylpropyl)-2-iodobenzamide
CID 65036837
4-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 80539155
3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylbenzamide
CID 103843375
2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 79792974
2-amino-3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]benzamide
CID 106249355
3,5-dichloro-N-ethoxy-2-iodobenzamide
CID 60700722
3,5-dichloro-N-[(2S)-1-hydroxybutan-2-yl]-2-iodobenzamide
CID 93033016
3,5-dichloro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-iodobenzamide
CID 107232664
4-amino-3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]benzamide
CID 106249424
2-bromo-5-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzamide
CID 106254174

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide?
The IUPAC name of 3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide (CID 103843634) is 3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide?
The canonical SMILES for 3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide is CCC(CC)(CO)CNC(=O)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of 3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide?
The InChIKey is BMQDOCBGNRPPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2INO2/c1-3-14(4-2,8-19)7-18-13(20)10-5-9(15)6-11(16)12(10)17/h5-6,19H,3-4,7-8H2,1-2H3,(H,18,20).
What are the key properties of 3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide?
3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide has a molecular weight of 430.11 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-iodobenzamide is sourced from PubChem (CID 103843634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).