2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate

C17H22N2O4 — CID 91015915

IUPAC2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(-n2c(O)ccc2O)cc1
InChIInChI=1S/C17H22N2O4/c1-3-18(4-2)11-12-23-17(22)13-5-7-14(8-6-13)19-15(20)9-10-16(19)21/h5-10,20-21H,3-4,11-12H2,1-2H3
InChIKeyYWZPJNZPSYPLJX-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.39
Rot. Bonds7

About 2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate

2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate (PubChem CID 91015915) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate
PubChem CID91015915
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(-n2c(O)ccc2O)cc1
InChIInChI=1S/C17H22N2O4/c1-3-18(4-2)11-12-23-17(22)13-5-7-14(8-6-13)19-15(20)9-10-16(19)21/h5-10,20-21H,3-4,11-12H2,1-2H3
InChIKeyYWZPJNZPSYPLJX-UHFFFAOYSA-N
XLogP2.39
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate (CID 91015915) is 2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate is CCN(CC)CCOC(=O)c1ccc(-n2c(O)ccc2O)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate?
The InChIKey is YWZPJNZPSYPLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-18(4-2)11-12-23-17(22)13-5-7-14(8-6-13)19-15(20)9-10-16(19)21/h5-10,20-21H,3-4,11-12H2,1-2H3.
What are the key properties of 2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate?
2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate has a molecular weight of 318.37 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate is sourced from PubChem (CID 91015915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).