ethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate

C20H22N2O3 — CID 171635937

IUPACethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate
SMILESC=C/C=C\N(C)c1cc(Oc2cccc(C(=O)OCC)c2C)ccn1
InChIInChI=1S/C20H22N2O3/c1-5-7-13-22(4)19-14-16(11-12-21-19)25-18-10-8-9-17(15(18)3)20(23)24-6-2/h5,7-14H,1,6H2,2-4H3/b13-7-
InChIKeyHTLLKGAVRCQFNB-QPEQYQDCSA-N
MW338.41 g/mol
LogP4.49
Rot. Bonds7

About ethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate

ethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate (PubChem CID 171635937) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate
PubChem CID171635937
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nameethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate
SMILESC=C/C=C\N(C)c1cc(Oc2cccc(C(=O)OCC)c2C)ccn1
InChIInChI=1S/C20H22N2O3/c1-5-7-13-22(4)19-14-16(11-12-21-19)25-18-10-8-9-17(15(18)3)20(23)24-6-2/h5,7-14H,1,6H2,2-4H3/b13-7-
InChIKeyHTLLKGAVRCQFNB-QPEQYQDCSA-N
XLogP4.49
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-methyl-3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]oxy]benzoate
CID 171635968
ethyl 2-methyl-3-(7-methylquinolin-4-yl)oxybenzoate
CID 167643901
ethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate
CID 143507382
ethyl 3-(1-hydroxy-2-pyrazol-1-ylpyridin-1-ium-4-yl)oxy-2-methylbenzoate
CID 171635707
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one
CID 171635899
2-trimethylsilylethyl 2-methyl-3-prop-2-enoxybenzoate
CID 90408053
ethyl 2-[3-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate
CID 54292965
ethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]oxycarbonyloxybenzoate
CID 142219479
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-(3,4-difluorophenoxy)benzoate
CID 175272248
ethyl 2-(3-formylphenoxy)pyridine-3-carboxylate
CID 54074518

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate?
The IUPAC name of ethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate (CID 171635937) is ethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate is C=C/C=C\N(C)c1cc(Oc2cccc(C(=O)OCC)c2C)ccn1.
What is the InChIKey of ethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate?
The InChIKey is HTLLKGAVRCQFNB-QPEQYQDCSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-5-7-13-22(4)19-14-16(11-12-21-19)25-18-10-8-9-17(15(18)3)20(23)24-6-2/h5,7-14H,1,6H2,2-4H3/b13-7-.
What are the key properties of ethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate?
ethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate has a molecular weight of 338.41 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[(1Z)-buta-1,3-dienyl]-methylamino]-4-pyridinyl]oxy]-2-methylbenzoate is sourced from PubChem (CID 171635937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).