(3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine

C21H33NO2 — CID 7413062

IUPAC(3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine
SMILESC=CCc1ccc(OCCCCN2C[C@H](C)C[C@@H](C)C2)c(OC)c1
InChIInChI=1S/C21H33NO2/c1-5-8-19-9-10-20(21(14-19)23-4)24-12-7-6-11-22-15-17(2)13-18(3)16-22/h5,9-10,14,17-18H,1,6-8,11-13,15-16H2,2-4H3/t17-,18-/m1/s1
InChIKeyZRNCPTILWBFYFU-QZTJIDSGSA-N
MW331.50 g/mol
LogP4.56
Rot. Bonds9

About (3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine

(3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine (PubChem CID 7413062) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine
PubChem CID7413062
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine
SMILESC=CCc1ccc(OCCCCN2C[C@H](C)C[C@@H](C)C2)c(OC)c1
InChIInChI=1S/C21H33NO2/c1-5-8-19-9-10-20(21(14-19)23-4)24-12-7-6-11-22-15-17(2)13-18(3)16-22/h5,9-10,14,17-18H,1,6-8,11-13,15-16H2,2-4H3/t17-,18-/m1/s1
InChIKeyZRNCPTILWBFYFU-QZTJIDSGSA-N
XLogP4.56
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,6S)-4-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-2,6-dimethylmorpholine
CID 2184926
(3S)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-methylpiperidine
CID 2182848
(2R,6R)-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 888280
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
2-methoxy-1-pentoxy-4-prop-2-enylbenzene
CID 3024287
1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 16614115
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
2-methoxy-1-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-prop-2-enylbenzene
CID 2283169
N-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]cyclopentanamine
CID 2199602
1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid
CID 2944725
1-[4-(2-bromophenoxy)butoxy]-2-methoxy-4-prop-2-enylbenzene
CID 2899492
potassium;hydride;2-methoxy-4-prop-2-enyl-1-propoxybenzene
CID 175484509

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine?
The IUPAC name of (3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine (CID 7413062) is (3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine.
What is the SMILES notation for (3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine?
The canonical SMILES for (3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine is C=CCc1ccc(OCCCCN2C[C@H](C)C[C@@H](C)C2)c(OC)c1.
What is the InChIKey of (3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine?
The InChIKey is ZRNCPTILWBFYFU-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H33NO2/c1-5-8-19-9-10-20(21(14-19)23-4)24-12-7-6-11-22-15-17(2)13-18(3)16-22/h5,9-10,14,17-18H,1,6-8,11-13,15-16H2,2-4H3/t17-,18-/m1/s1.
What are the key properties of (3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine?
(3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine has a molecular weight of 331.50 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine is sourced from PubChem (CID 7413062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).