1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid

C17H22N2O2 — CID 82362588

IUPAC1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)ccn1-c1ccc(N(CC)CC)cc1
InChIInChI=1S/C17H22N2O2/c1-4-16-15(17(20)21)11-12-19(16)14-9-7-13(8-10-14)18(5-2)6-3/h7-12H,4-6H2,1-3H3,(H,20,21)
InChIKeySSZXYTVYVUALEH-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.58
Rot. Bonds6

About 1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid

1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid (PubChem CID 82362588) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid
PubChem CID82362588
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)ccn1-c1ccc(N(CC)CC)cc1
InChIInChI=1S/C17H22N2O2/c1-4-16-15(17(20)21)11-12-19(16)14-9-7-13(8-10-14)18(5-2)6-3/h7-12H,4-6H2,1-3H3,(H,20,21)
InChIKeySSZXYTVYVUALEH-UHFFFAOYSA-N
XLogP3.58
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid
CID 82362599
2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid
CID 82362657
1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 82200975
2-ethyl-1-(4-hydroxy-2-methylphenyl)pyrrole-3-carboxylic acid
CID 82362615
2-chloro-5-(diethylamino)benzoic acid
CID 79695041
1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid
CID 84755749
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
1-[2-(dimethylamino)ethyl]-2-ethylpyrrole-3-carboxylic acid
CID 84755783
3-[4-(diethylamino)benzoyl]indolizine-1-carboxylic acid
CID 170530658
2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
CID 730395
3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
CID 82320400

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid (CID 82362588) is 1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid is CCc1c(C(=O)O)ccn1-c1ccc(N(CC)CC)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid?
The InChIKey is SSZXYTVYVUALEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-16-15(17(20)21)11-12-19(16)14-9-7-13(8-10-14)18(5-2)6-3/h7-12H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid?
1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 82362588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).