1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine

C26H34N2O2 — CID 7026419

IUPAC1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(C[C@@H]3CC=CCC3)CC2)cc1OCc1ccccc1
InChIInChI=1S/C26H34N2O2/c1-29-25-13-12-24(18-26(25)30-21-23-10-6-3-7-11-23)20-28-16-14-27(15-17-28)19-22-8-4-2-5-9-22/h2-4,6-7,10-13,18,22H,5,8-9,14-17,19-21H2,1H3/t22-/m1/s1
InChIKeyRBQXQUQZPTXJAK-JOCHJYFZSA-N
MW406.57 g/mol
LogP4.75
Rot. Bonds8

About 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine (PubChem CID 7026419) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine
PubChem CID7026419
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(C[C@@H]3CC=CCC3)CC2)cc1OCc1ccccc1
InChIInChI=1S/C26H34N2O2/c1-29-25-13-12-24(18-26(25)30-21-23-10-6-3-7-11-23)20-28-16-14-27(15-17-28)19-22-8-4-2-5-9-22/h2-4,6-7,10-13,18,22H,5,8-9,14-17,19-21H2,1H3/t22-/m1/s1
InChIKeyRBQXQUQZPTXJAK-JOCHJYFZSA-N
XLogP4.75
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine
CID 11863963
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260
1-(cyclohex-3-en-1-ylmethyl)-4-[(4-ethylphenyl)methyl]piperazine
CID 2901953
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 40533110
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine
CID 806654
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-piperidin-1-ylpiperidine
CID 1375678

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine (CID 7026419) is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine is COc1ccc(CN2CCN(C[C@@H]3CC=CCC3)CC2)cc1OCc1ccccc1.
What is the InChIKey of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine?
The InChIKey is RBQXQUQZPTXJAK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-29-25-13-12-24(18-26(25)30-21-23-10-6-3-7-11-23)20-28-16-14-27(15-17-28)19-22-8-4-2-5-9-22/h2-4,6-7,10-13,18,22H,5,8-9,14-17,19-21H2,1H3/t22-/m1/s1.
What are the key properties of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine?
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine has a molecular weight of 406.57 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 7026419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).