(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone

C19H20INO2 — CID 172647558

IUPAC(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
SMILESO=C(c1ccc(OCc2ccccc2)c(I)c1)N1CCCCC1
InChIInChI=1S/C19H20INO2/c20-17-13-16(19(22)21-11-5-2-6-12-21)9-10-18(17)23-14-15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2
InChIKeyKUWMZUGVUAMSPF-UHFFFAOYSA-N
MW421.28 g/mol
LogP4.50
Rot. Bonds4

About (3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone

(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone (PubChem CID 172647558) has the molecular formula C19H20INO2 and a molecular weight of 421.28 g/mol. Its IUPAC name is (3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
PubChem CID172647558
Molecular FormulaC19H20INO2
Molecular Weight421.28 g/mol
Exact Mass421.05
IUPAC Name(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
SMILESO=C(c1ccc(OCc2ccccc2)c(I)c1)N1CCCCC1
InChIInChI=1S/C19H20INO2/c20-17-13-16(19(22)21-11-5-2-6-12-21)9-10-18(17)23-14-15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2
InChIKeyKUWMZUGVUAMSPF-UHFFFAOYSA-N
XLogP4.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
CID 54793468
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
[3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 146673295
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
CID 7369964
(6-bromo-2-methyl-3-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 171369301
2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one
CID 42226882
azetidin-1-yl-[3-chloro-4-(3-phenylmethoxyphenoxy)phenyl]methanone
CID 141168468
(4-iodo-3-phenylmethoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647307
(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
CID 1021094
(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione
CID 1142376

Frequently Asked Questions

What is the IUPAC name of (3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone?
The IUPAC name of (3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone (CID 172647558) is (3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone.
What is the SMILES notation for (3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone?
The canonical SMILES for (3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone is O=C(c1ccc(OCc2ccccc2)c(I)c1)N1CCCCC1.
What is the InChIKey of (3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone?
The InChIKey is KUWMZUGVUAMSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20INO2/c20-17-13-16(19(22)21-11-5-2-6-12-21)9-10-18(17)23-14-15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2.
What are the key properties of (3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone?
(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone has a molecular weight of 421.28 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone is sourced from PubChem (CID 172647558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).