N-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide

C15H18I3NO2 — CID 65122999

IUPACN-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide
SMILESO=C(NCC1(O)CCCCCC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H18I3NO2/c16-10-7-11(13(18)12(17)8-10)14(20)19-9-15(21)5-3-1-2-4-6-15/h7-8,21H,1-6,9H2,(H,19,20)
InChIKeyOQGDDEFKNWYIQR-UHFFFAOYSA-N
MW625.03 g/mol
LogP4.32
Rot. Bonds3

About N-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide

N-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide (PubChem CID 65122999) has the molecular formula C15H18I3NO2 and a molecular weight of 625.03 g/mol. Its IUPAC name is N-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide.

Molecular Properties

Compound NameN-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide
PubChem CID65122999
Molecular FormulaC15H18I3NO2
Molecular Weight625.03 g/mol
Exact Mass624.85
IUPAC NameN-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide
SMILESO=C(NCC1(O)CCCCCC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H18I3NO2/c16-10-7-11(13(18)12(17)8-10)14(20)19-9-15(21)5-3-1-2-4-6-15/h7-8,21H,1-6,9H2,(H,19,20)
InChIKeyOQGDDEFKNWYIQR-UHFFFAOYSA-N
XLogP4.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.03
LogP ≤ 54.32
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

N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide
CID 65120111
2-hydroxy-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,5-diiodobenzamide
CID 65119537
2,3,5-triiodo-N-propylbenzamide
CID 54149296
2-acetyl-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 111538677
2,3-dihydroxy-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 114344927
2,4-dibromo-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 103883040
2-hydroxy-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 65113744
N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
CID 22267456
4-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 103863824
5-amino-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 65123464
4-hydroxy-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
CID 103863815
2,5-dibromo-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 114372464

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide?
The IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide (CID 65122999) is N-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide.
What is the SMILES notation for N-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide?
The canonical SMILES for N-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide is O=C(NCC1(O)CCCCCC1)c1cc(I)cc(I)c1I.
What is the InChIKey of N-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide?
The InChIKey is OQGDDEFKNWYIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18I3NO2/c16-10-7-11(13(18)12(17)8-10)14(20)19-9-15(21)5-3-1-2-4-6-15/h7-8,21H,1-6,9H2,(H,19,20).
What are the key properties of N-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide?
N-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide has a molecular weight of 625.03 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycycloheptyl)methyl]-2,3,5-triiodobenzamide is sourced from PubChem (CID 65122999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).