N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide

C14H16I3NO3 — CID 114951412

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H16I3NO3/c1-18(8-14(20)2-4-21-5-3-14)13(19)10-6-9(15)7-11(16)12(10)17/h6-7,20H,2-5,8H2,1H3
InChIKeyRNRWVSYJOJITNL-UHFFFAOYSA-N
MW627.00 g/mol
LogP3.11
Rot. Bonds3

About N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide

N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide (PubChem CID 114951412) has the molecular formula C14H16I3NO3 and a molecular weight of 627.00 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide
PubChem CID114951412
Molecular FormulaC14H16I3NO3
Molecular Weight627.00 g/mol
Exact Mass626.83
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H16I3NO3/c1-18(8-14(20)2-4-21-5-3-14)13(19)10-6-9(15)7-11(16)12(10)17/h6-7,20H,2-5,8H2,1H3
InChIKeyRNRWVSYJOJITNL-UHFFFAOYSA-N
XLogP3.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.00
LogP ≤ 53.11
H-Bond Donors ≤ 51
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

3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide
CID 105341207
2-chloro-5-hydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 106502232
2,4-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114951274
3,5-dihydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 105339952
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949568
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide
CID 114949584
5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 107186071
5-bromo-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949575
4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpyridine-3-carboxamide
CID 114948839
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 114951705
5-bromo-2-hydrazinyl-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpyridine-3-carboxamide
CID 114953304
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-1H-indole-4-carboxamide
CID 114951440

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide (CID 114951412) is N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide is CN(CC1(O)CCOCC1)C(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide?
The InChIKey is RNRWVSYJOJITNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16I3NO3/c1-18(8-14(20)2-4-21-5-3-14)13(19)10-6-9(15)7-11(16)12(10)17/h6-7,20H,2-5,8H2,1H3.
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide?
N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide has a molecular weight of 627.00 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide is sourced from PubChem (CID 114951412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).