3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide

C19H20INO2 — CID 100514729

IUPAC3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
SMILESO=C(NCC1(c2ccccc2)CCOCC1)c1cccc(I)c1
InChIInChI=1S/C19H20INO2/c20-17-8-4-5-15(13-17)18(22)21-14-19(9-11-23-12-10-19)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H,21,22)
InChIKeyVBFHIARZQNDDDY-UHFFFAOYSA-N
MW421.28 g/mol
LogP3.77
Rot. Bonds4

About 3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide

3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide (PubChem CID 100514729) has the molecular formula C19H20INO2 and a molecular weight of 421.28 g/mol. Its IUPAC name is 3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
PubChem CID100514729
Molecular FormulaC19H20INO2
Molecular Weight421.28 g/mol
Exact Mass421.05
IUPAC Name3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
SMILESO=C(NCC1(c2ccccc2)CCOCC1)c1cccc(I)c1
InChIInChI=1S/C19H20INO2/c20-17-8-4-5-15(13-17)18(22)21-14-19(9-11-23-12-10-19)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H,21,22)
InChIKeyVBFHIARZQNDDDY-UHFFFAOYSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100542760
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186
3-fluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450060
N-[(4-phenyloxan-4-yl)methyl]-3-pyrazol-1-ylbenzamide
CID 70725146
3,4-difluoro-N-[[(4R)-4-phenyloxepan-4-yl]methyl]benzamide
CID 95100723
3-chloro-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 18153649
2-bromo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1340930
2,5-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 27448808
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]benzamide
CID 112503014
N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 95100724
4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209
2-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 110739567

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide?
The IUPAC name of 3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide (CID 100514729) is 3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide.
What is the SMILES notation for 3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide?
The canonical SMILES for 3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide is O=C(NCC1(c2ccccc2)CCOCC1)c1cccc(I)c1.
What is the InChIKey of 3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide?
The InChIKey is VBFHIARZQNDDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20INO2/c20-17-8-4-5-15(13-17)18(22)21-14-19(9-11-23-12-10-19)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H,21,22).
What are the key properties of 3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide?
3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide has a molecular weight of 421.28 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide is sourced from PubChem (CID 100514729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).