2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid

C21H32N2O5 — CID 20989256

IUPAC2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(CCNC(=O)C2CCCCC2C(=O)O)cc1OCCN(C)C
InChIInChI=1S/C21H32N2O5/c1-23(2)12-13-28-19-14-15(8-9-18(19)27-3)10-11-22-20(24)16-6-4-5-7-17(16)21(25)26/h8-9,14,16-17H,4-7,10-13H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyXDGGCRTXUNQHBF-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.19
Rot. Bonds10

About 2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid

2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 20989256) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID20989256
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(CCNC(=O)C2CCCCC2C(=O)O)cc1OCCN(C)C
InChIInChI=1S/C21H32N2O5/c1-23(2)12-13-28-19-14-15(8-9-18(19)27-3)10-11-22-20(24)16-6-4-5-7-17(16)21(25)26/h8-9,14,16-17H,4-7,10-13H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyXDGGCRTXUNQHBF-UHFFFAOYSA-N
XLogP2.19
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20992239
2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22686669
6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3710979
N'-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 4550942
2-[2-(4-propoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22687528
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 2862508
2-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185445
(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid
CID 126658672
methyl 3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 18783983
cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125150507
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1S,2R)-2-methylcyclohexyl]oxamide
CID 40720382
trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6957823

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 20989256) is 2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid is COc1ccc(CCNC(=O)C2CCCCC2C(=O)O)cc1OCCN(C)C.
What is the InChIKey of 2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is XDGGCRTXUNQHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-23(2)12-13-28-19-14-15(8-9-18(19)27-3)10-11-22-20(24)16-6-4-5-7-17(16)21(25)26/h8-9,14,16-17H,4-7,10-13H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 20989256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).