2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride

C16H20Cl2N2O2 — CID 26794

IUPAC2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride
SMILESC[NH+](C)CCn1cccc1C(=O)COc1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C16H19ClN2O2.ClH/c1-18(2)10-11-19-9-3-4-15(19)16(20)12-21-14-7-5-13(17)6-8-14;/h3-9H,10-12H2,1-2H3;1H
InChIKeyUXRVEOAAQYDLOE-UHFFFAOYSA-N
MW343.25 g/mol
LogP-1.45
Rot. Bonds7

About 2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride

2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride (PubChem CID 26794) has the molecular formula C16H20Cl2N2O2 and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride
PubChem CID26794
Molecular FormulaC16H20Cl2N2O2
Molecular Weight343.25 g/mol
Exact Mass342.09
IUPAC Name2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride
SMILESC[NH+](C)CCn1cccc1C(=O)COc1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C16H19ClN2O2.ClH/c1-18(2)10-11-19-9-3-4-15(19)16(20)12-21-14-7-5-13(17)6-8-14;/h3-9H,10-12H2,1-2H3;1H
InChIKeyUXRVEOAAQYDLOE-UHFFFAOYSA-N
XLogP-1.45
TPSA35.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 60624435
2-(4-chlorophenoxy)-1-(1-methylpyrazol-3-yl)ethanone
CID 103133858
4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
CID 31094678
2-(3,5-dimethoxyphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 43411982
1-(1-methylpyrrol-2-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624081
1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanone
CID 43413080
2-(4-chlorophenoxy)-1-(2-hydroxyphenyl)ethanone
CID 71616835
2-(4-chlorophenoxy)-1-(2,6-difluorophenyl)ethanone
CID 60662333
4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one
CID 60623475
2-(4-chlorophenoxy)-1-pyridin-3-ylethanone
CID 86157573
2-(4-chlorophenoxy)-N-hydroxyacetamide
CID 11183280
(E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150652

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride?
The IUPAC name of 2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride (CID 26794) is 2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride.
What is the SMILES notation for 2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride?
The canonical SMILES for 2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride is C[NH+](C)CCn1cccc1C(=O)COc1ccc(Cl)cc1.[Cl-].
What is the InChIKey of 2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride?
The InChIKey is UXRVEOAAQYDLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2.ClH/c1-18(2)10-11-19-9-3-4-15(19)16(20)12-21-14-7-5-13(17)6-8-14;/h3-9H,10-12H2,1-2H3;1H.
What are the key properties of 2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride?
2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride has a molecular weight of 343.25 g/mol, XLogP of -1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride is sourced from PubChem (CID 26794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).