2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C17H23NO5 — CID 119181484

IUPAC2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOc1ccc(C(C)NC(=O)C2CC2C(=O)O)cc1OCC
InChIInChI=1S/C17H23NO5/c1-4-22-14-7-6-11(8-15(14)23-5-2)10(3)18-16(19)12-9-13(12)17(20)21/h6-8,10,12-13H,4-5,9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXEWXJXPSPNUSAA-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.38
Rot. Bonds8

About 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 119181484) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID119181484
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOc1ccc(C(C)NC(=O)C2CC2C(=O)O)cc1OCC
InChIInChI=1S/C17H23NO5/c1-4-22-14-7-6-11(8-15(14)23-5-2)10(3)18-16(19)12-9-13(12)17(20)21/h6-8,10,12-13H,4-5,9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXEWXJXPSPNUSAA-UHFFFAOYSA-N
XLogP2.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-2-[[(1S)-1-(3-methoxy-4-propoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124857094
trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125132003
2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974995
2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119180730
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]cyclobutanecarboxamide
CID 42958517
2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 3554699
N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119267767
(2R,3S)-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120925471
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide
CID 7311223
2-(cyclopropylmethylamino)-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide;hydrochloride
CID 119682983
cis-(1S,2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 124756785
N-[1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 47063290

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 119181484) is 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is CCOc1ccc(C(C)NC(=O)C2CC2C(=O)O)cc1OCC.
What is the InChIKey of 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is XEWXJXPSPNUSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-4-22-14-7-6-11(8-15(14)23-5-2)10(3)18-16(19)12-9-13(12)17(20)21/h6-8,10,12-13H,4-5,9H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119181484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).