(1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol

C21H33NO2 — CID 71200940

IUPAC(1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol
SMILESCCc1c(OC)ccc(CN(C)C)c1[C@]1(CC)C=C[C@H](O)C[C@@H]1C
InChIInChI=1S/C21H33NO2/c1-7-18-19(24-6)10-9-16(14-22(4)5)20(18)21(8-2)12-11-17(23)13-15(21)3/h9-12,15,17,23H,7-8,13-14H2,1-6H3/t15-,17-,21+/m0/s1
InChIKeyXUNUMSPAFAURJP-HZUJVAHNSA-N
MW331.50 g/mol
LogP3.92
Rot. Bonds6

About (1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol

(1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol (PubChem CID 71200940) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol
PubChem CID71200940
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol
SMILESCCc1c(OC)ccc(CN(C)C)c1[C@]1(CC)C=C[C@H](O)C[C@@H]1C
InChIInChI=1S/C21H33NO2/c1-7-18-19(24-6)10-9-16(14-22(4)5)20(18)21(8-2)12-11-17(23)13-15(21)3/h9-12,15,17,23H,7-8,13-14H2,1-6H3/t15-,17-,21+/m0/s1
InChIKeyXUNUMSPAFAURJP-HZUJVAHNSA-N
XLogP3.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol?
The IUPAC name of (1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol (CID 71200940) is (1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol.
What is the SMILES notation for (1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol?
The canonical SMILES for (1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol is CCc1c(OC)ccc(CN(C)C)c1[C@]1(CC)C=C[C@H](O)C[C@@H]1C.
What is the InChIKey of (1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol?
The InChIKey is XUNUMSPAFAURJP-HZUJVAHNSA-N. The full InChI is InChI=1S/C21H33NO2/c1-7-18-19(24-6)10-9-16(14-22(4)5)20(18)21(8-2)12-11-17(23)13-15(21)3/h9-12,15,17,23H,7-8,13-14H2,1-6H3/t15-,17-,21+/m0/s1.
What are the key properties of (1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol?
(1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol has a molecular weight of 331.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-[6-[(dimethylamino)methyl]-2-ethyl-3-methoxyphenyl]-4-ethyl-5-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 71200940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).