3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide

C14H17ClINO3 — CID 105341207

IUPAC3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H17ClINO3/c1-17(9-14(19)4-6-20-7-5-14)13(18)10-2-3-12(16)11(15)8-10/h2-3,8,19H,4-7,9H2,1H3
InChIKeyMPYXREZFZFGSNU-UHFFFAOYSA-N
MW409.65 g/mol
LogP2.56
Rot. Bonds3

About 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide

3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide (PubChem CID 105341207) has the molecular formula C14H17ClINO3 and a molecular weight of 409.65 g/mol. Its IUPAC name is 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide
PubChem CID105341207
Molecular FormulaC14H17ClINO3
Molecular Weight409.65 g/mol
Exact Mass408.99
IUPAC Name3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H17ClINO3/c1-17(9-14(19)4-6-20-7-5-14)13(18)10-2-3-12(16)11(15)8-10/h2-3,8,19H,4-7,9H2,1H3
InChIKeyMPYXREZFZFGSNU-UHFFFAOYSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.65
LogP ≤ 52.56
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

3-chloro-4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114951301
4-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,3-dimethylbenzamide
CID 114946885
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzamide
CID 114946931
2-chloro-5-hydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 106502232
3,5-dihydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 105339952
2,4-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114951274
3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 105336754
N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide
CID 114951412
5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 107186071
4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpyridine-3-carboxamide
CID 114948839
3-chloro-4-iodo-N-methyl-N-propylbenzamide
CID 103736028
2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-6-(methylamino)pyridine-4-carboxamide
CID 114953146

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide?
The IUPAC name of 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide (CID 105341207) is 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide?
The canonical SMILES for 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide is CN(CC1(O)CCOCC1)C(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide?
The InChIKey is MPYXREZFZFGSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClINO3/c1-17(9-14(19)4-6-20-7-5-14)13(18)10-2-3-12(16)11(15)8-10/h2-3,8,19H,4-7,9H2,1H3.
What are the key properties of 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide?
3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide has a molecular weight of 409.65 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide is sourced from PubChem (CID 105341207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).