[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate

C18H27NO3 — CID 3056584

IUPAC[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
SMILESCOc1cccc(C2(OC(C)=O)CCCCC2CN(C)C)c1
InChIInChI=1S/C18H27NO3/c1-14(20)22-18(15-9-7-10-17(12-15)21-4)11-6-5-8-16(18)13-19(2)3/h7,9-10,12,16H,5-6,8,11,13H2,1-4H3
InChIKeyLQUPISJKOHCHAY-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.21
Rot. Bonds5

About [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate

[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate (PubChem CID 3056584) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
PubChem CID3056584
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
SMILESCOc1cccc(C2(OC(C)=O)CCCCC2CN(C)C)c1
InChIInChI=1S/C18H27NO3/c1-14(20)22-18(15-9-7-10-17(12-15)21-4)11-6-5-8-16(18)13-19(2)3/h7,9-10,12,16H,5-6,8,11,13H2,1-4H3
InChIKeyLQUPISJKOHCHAY-UHFFFAOYSA-N
XLogP3.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate?
The IUPAC name of [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate (CID 3056584) is [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate.
What is the SMILES notation for [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate?
The canonical SMILES for [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate is COc1cccc(C2(OC(C)=O)CCCCC2CN(C)C)c1.
What is the InChIKey of [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate?
The InChIKey is LQUPISJKOHCHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-14(20)22-18(15-9-7-10-17(12-15)21-4)11-6-5-8-16(18)13-19(2)3/h7,9-10,12,16H,5-6,8,11,13H2,1-4H3.
What are the key properties of [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate?
[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate has a molecular weight of 305.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate is sourced from PubChem (CID 3056584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).