2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid

C27H33NO5 — CID 23314063

IUPAC2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid
SMILESCN(C)CC(COc1ccccc1CCc1ccccc1)OC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C27H33NO5/c1-28(2)18-22(33-27(31)24-14-8-7-13-23(24)26(29)30)19-32-25-15-9-6-12-21(25)17-16-20-10-4-3-5-11-20/h3-6,9-12,15,22H,7-8,13-14,16-19H2,1-2H3,(H,29,30)
InChIKeyMBTOCPZQBDPXEJ-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.28
Rot. Bonds11

About 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid

2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid (PubChem CID 23314063) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid
PubChem CID23314063
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid
SMILESCN(C)CC(COc1ccccc1CCc1ccccc1)OC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C27H33NO5/c1-28(2)18-22(33-27(31)24-14-8-7-13-23(24)26(29)30)19-32-25-15-9-6-12-21(25)17-16-20-10-4-3-5-11-20/h3-6,9-12,15,22H,7-8,13-14,16-19H2,1-2H3,(H,29,30)
InChIKeyMBTOCPZQBDPXEJ-UHFFFAOYSA-N
XLogP4.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717180
2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-2-oxoacetic acid
CID 160583452
6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;hydrochloride
CID 3070717
4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717276
4-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717274
[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] propanoate
CID 138717305
4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride
CID 3070709
(E)-4-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 138717295
(E)-4-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 138717294
6-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 161271642
6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 138717265
7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid
CID 138717267

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid?
The IUPAC name of 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid (CID 23314063) is 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid is CN(C)CC(COc1ccccc1CCc1ccccc1)OC(=O)C1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid?
The InChIKey is MBTOCPZQBDPXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-28(2)18-22(33-27(31)24-14-8-7-13-23(24)26(29)30)19-32-25-15-9-6-12-21(25)17-16-20-10-4-3-5-11-20/h3-6,9-12,15,22H,7-8,13-14,16-19H2,1-2H3,(H,29,30).
What are the key properties of 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid?
2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid has a molecular weight of 451.56 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 23314063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).