[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate

C24H31NO5 — CID 10158661

IUPAC[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCC(O)(c3cccc(OC)c3)C(CN(C)C)C2)cc1
InChIInChI=1S/C24H31NO5/c1-25(2)16-19-15-22(30-23(26)17-8-10-20(28-3)11-9-17)12-13-24(19,27)18-6-5-7-21(14-18)29-4/h5-11,14,19,22,27H,12-13,15-16H2,1-4H3
InChIKeyPSCWHTRYSBAKJP-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.48
Rot. Bonds7

About [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate

[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate (PubChem CID 10158661) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate
PubChem CID10158661
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCC(O)(c3cccc(OC)c3)C(CN(C)C)C2)cc1
InChIInChI=1S/C24H31NO5/c1-25(2)16-19-15-22(30-23(26)17-8-10-20(28-3)11-9-17)12-13-24(19,27)18-6-5-7-21(14-18)29-4/h5-11,14,19,22,27H,12-13,15-16H2,1-4H3
InChIKeyPSCWHTRYSBAKJP-UHFFFAOYSA-N
XLogP3.48
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate?
The IUPAC name of [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate (CID 10158661) is [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate.
What is the SMILES notation for [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate?
The canonical SMILES for [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate is COc1ccc(C(=O)OC2CCC(O)(c3cccc(OC)c3)C(CN(C)C)C2)cc1.
What is the InChIKey of [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate?
The InChIKey is PSCWHTRYSBAKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-25(2)16-19-15-22(30-23(26)17-8-10-20(28-3)11-9-17)12-13-24(19,27)18-6-5-7-21(14-18)29-4/h5-11,14,19,22,27H,12-13,15-16H2,1-4H3.
What are the key properties of [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate?
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate has a molecular weight of 413.51 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate is sourced from PubChem (CID 10158661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).