1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine

C21H26INO2 — CID 176508041

IUPAC1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine
SMILESCOc1cc(CN2CCCCC2C)cc(I)c1OCc1ccccc1
InChIInChI=1S/C21H26INO2/c1-16-8-6-7-11-23(16)14-18-12-19(22)21(20(13-18)24-2)25-15-17-9-4-3-5-10-17/h3-5,9-10,12-13,16H,6-8,11,14-15H2,1-2H3
InChIKeyOMLAMJTZAGJZMA-UHFFFAOYSA-N
MW451.35 g/mol
LogP5.25
Rot. Bonds6

About 1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine

1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine (PubChem CID 176508041) has the molecular formula C21H26INO2 and a molecular weight of 451.35 g/mol. Its IUPAC name is 1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine.

Molecular Properties

Compound Name1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine
PubChem CID176508041
Molecular FormulaC21H26INO2
Molecular Weight451.35 g/mol
Exact Mass451.10
IUPAC Name1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine
SMILESCOc1cc(CN2CCCCC2C)cc(I)c1OCc1ccccc1
InChIInChI=1S/C21H26INO2/c1-16-8-6-7-11-23(16)14-18-12-19(22)21(20(13-18)24-2)25-15-17-9-4-3-5-10-17/h3-5,9-10,12-13,16H,6-8,11,14-15H2,1-2H3
InChIKeyOMLAMJTZAGJZMA-UHFFFAOYSA-N
XLogP5.25
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine
CID 176508013
tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 176508059
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 8623456
2-methoxy-5-[(2-methylazepan-1-yl)methyl]phenol
CID 82980366
1-[(4-iodophenyl)methyl]-2-methylpiperidine
CID 65477935
1-iodo-4,5-dimethoxy-3-methyl-2-phenylmethoxybenzene
CID 11143485
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451825
3-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 2857341
3-[(2R)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 1353857
[2-methoxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 65341173
1-[(4-methoxynaphthalen-2-yl)methyl]piperidine-2-carboxylic acid
CID 122040364
(5E)-3-(cyclohexylmethyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126139684

Frequently Asked Questions

What is the IUPAC name of 1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine?
The IUPAC name of 1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine (CID 176508041) is 1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine.
What is the SMILES notation for 1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine?
The canonical SMILES for 1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine is COc1cc(CN2CCCCC2C)cc(I)c1OCc1ccccc1.
What is the InChIKey of 1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine?
The InChIKey is OMLAMJTZAGJZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26INO2/c1-16-8-6-7-11-23(16)14-18-12-19(22)21(20(13-18)24-2)25-15-17-9-4-3-5-10-17/h3-5,9-10,12-13,16H,6-8,11,14-15H2,1-2H3.
What are the key properties of 1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine?
1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine has a molecular weight of 451.35 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine is sourced from PubChem (CID 176508041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).