N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide

C13H16INO3 — CID 44756377

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide
SMILESCC1(C)OCC(CNC(=O)c2ccc(I)cc2)O1
InChIInChI=1S/C13H16INO3/c1-13(2)17-8-11(18-13)7-15-12(16)9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyXCVULAPIAABLEY-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.17
Rot. Bonds3

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide (PubChem CID 44756377) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide
PubChem CID44756377
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide
SMILESCC1(C)OCC(CNC(=O)c2ccc(I)cc2)O1
InChIInChI=1S/C13H16INO3/c1-13(2)17-8-11(18-13)7-15-12(16)9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyXCVULAPIAABLEY-UHFFFAOYSA-N
XLogP2.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzamide
CID 103762524
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxybenzamide
CID 113257087
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-iodobenzamide
CID 103762608
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 103800446
6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide
CID 103800512
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]benzamide
CID 3669993
4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide
CID 107389093
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-dihydro-1H-indole-5-carboxamide
CID 107389175
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,5-dimethylbenzamide
CID 113264578
3-bromo-5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzamide
CID 103827212
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 107389176
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(4-methylphenyl)acetamide
CID 103762597

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide (CID 44756377) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide is CC1(C)OCC(CNC(=O)c2ccc(I)cc2)O1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide?
The InChIKey is XCVULAPIAABLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-13(2)17-8-11(18-13)7-15-12(16)9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16).
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide has a molecular weight of 361.18 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide is sourced from PubChem (CID 44756377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).