N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide

C13H18INO3 — CID 114030618

IUPACN-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide
SMILESCOC(OC)C(C)NC(=O)c1cccc(C)c1I
InChIInChI=1S/C13H18INO3/c1-8-6-5-7-10(11(8)14)12(16)15-9(2)13(17-3)18-4/h5-7,9,13H,1-4H3,(H,15,16)
InChIKeyGCNSWGJBTVWFSG-UHFFFAOYSA-N
MW363.20 g/mol
LogP2.34
Rot. Bonds5

About N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide

N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide (PubChem CID 114030618) has the molecular formula C13H18INO3 and a molecular weight of 363.20 g/mol. Its IUPAC name is N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide.

Molecular Properties

Compound NameN-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide
PubChem CID114030618
Molecular FormulaC13H18INO3
Molecular Weight363.20 g/mol
Exact Mass363.03
IUPAC NameN-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide
SMILESCOC(OC)C(C)NC(=O)c1cccc(C)c1I
InChIInChI=1S/C13H18INO3/c1-8-6-5-7-10(11(8)14)12(16)15-9(2)13(17-3)18-4/h5-7,9,13H,1-4H3,(H,15,16)
InChIKeyGCNSWGJBTVWFSG-UHFFFAOYSA-N
XLogP2.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide
CID 107982303
N-but-3-en-2-yl-2-iodo-3-methylbenzamide
CID 103750095
3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide
CID 107951282
N-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide
CID 39708887
N-(4-hydroxy-1-methoxybutan-2-yl)-2-iodo-3-methylbenzamide
CID 103851034
2-iodo-3-methyl-N-(5-methyl-2-pyridinyl)benzamide
CID 39718566
N-(1,1-dimethoxypropan-2-yl)quinoxaline-5-carboxamide
CID 104614319
2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid
CID 113263253
2-iodo-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 46483070
2-iodo-3-methyl-N-[1-(oxan-4-yl)ethyl]benzamide
CID 103769325
N-ethyl-2-iodo-3-methylbenzamide
CID 69076024
N-(4-amino-3-methylbutan-2-yl)-2-fluoro-3-methylbenzamide
CID 113485144

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide?
The IUPAC name of N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide (CID 114030618) is N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide.
What is the SMILES notation for N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide?
The canonical SMILES for N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide is COC(OC)C(C)NC(=O)c1cccc(C)c1I.
What is the InChIKey of N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide?
The InChIKey is GCNSWGJBTVWFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO3/c1-8-6-5-7-10(11(8)14)12(16)15-9(2)13(17-3)18-4/h5-7,9,13H,1-4H3,(H,15,16).
What are the key properties of N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide?
N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide has a molecular weight of 363.20 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide is sourced from PubChem (CID 114030618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).