2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid

C31H41N3O4 — CID 70973947

IUPAC2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid
SMILESCCOc1cc(N(CC)CC)ccc1C(c1ccc(N(CC)CC)cc1OCC)c1ncccc1C(=O)O
InChIInChI=1S/C31H41N3O4/c1-7-33(8-2)22-15-17-24(27(20-22)37-11-5)29(30-26(31(35)36)14-13-19-32-30)25-18-16-23(34(9-3)10-4)21-28(25)38-12-6/h13-21,29H,7-12H2,1-6H3,(H,35,36)
InChIKeyWNVZTKHLQFMBQA-UHFFFAOYSA-N
MW519.69 g/mol
LogP6.45
Rot. Bonds14

About 2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid

2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid (PubChem CID 70973947) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid
PubChem CID70973947
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Name2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid
SMILESCCOc1cc(N(CC)CC)ccc1C(c1ccc(N(CC)CC)cc1OCC)c1ncccc1C(=O)O
InChIInChI=1S/C31H41N3O4/c1-7-33(8-2)22-15-17-24(27(20-22)37-11-5)29(30-26(31(35)36)14-13-19-32-30)25-18-16-23(34(9-3)10-4)21-28(25)38-12-6/h13-21,29H,7-12H2,1-6H3,(H,35,36)
InChIKeyWNVZTKHLQFMBQA-UHFFFAOYSA-N
XLogP6.45
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 76578312
2,2-bis[4-(diethylamino)-2-ethoxyphenyl]propanoic acid
CID 19867988
2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-3-carboxylic acid
CID 171866199
2-[[4-(diethylamino)-2-hydroxyphenyl]-hydroxymethyl]benzoic acid
CID 91224589
4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline
CID 18998185
[4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate
CID 129099505
2-[2-ethoxyethyl(ethyl)amino]pyridine-3-carboxylic acid
CID 63690234
2-(dihydroxymethyl)pyridine-3-carboxylic acid
CID 91298462
2-chloro-5-(diethylamino)benzoic acid
CID 79695041
2-ethoxybenzoic acid;zinc
CID 172723273
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
8,8-bis[4-(diethylamino)-2-ethoxyphenyl]-6,7-dihydropyrido[2,3-d]pyridazin-5-one
CID 158033603

Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid (CID 70973947) is 2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid is CCOc1cc(N(CC)CC)ccc1C(c1ccc(N(CC)CC)cc1OCC)c1ncccc1C(=O)O.
What is the InChIKey of 2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid?
The InChIKey is WNVZTKHLQFMBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-7-33(8-2)22-15-17-24(27(20-22)37-11-5)29(30-26(31(35)36)14-13-19-32-30)25-18-16-23(34(9-3)10-4)21-28(25)38-12-6/h13-21,29H,7-12H2,1-6H3,(H,35,36).
What are the key properties of 2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid?
2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid has a molecular weight of 519.69 g/mol, XLogP of 6.45, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 70973947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).