methyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate

C21H24N2O4 — CID 75534426

IUPACmethyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate
SMILESCCOc1ccccc1/C=C/C(=O)N(CCC(=O)OC)Cc1ccncc1
InChIInChI=1S/C21H24N2O4/c1-3-27-19-7-5-4-6-18(19)8-9-20(24)23(15-12-21(25)26-2)16-17-10-13-22-14-11-17/h4-11,13-14H,3,12,15-16H2,1-2H3/b9-8+
InChIKeyGKUCPXQMXMXGBM-CMDGGOBGSA-N
MW368.43 g/mol
LogP3.09
Rot. Bonds9

About methyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate

methyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate (PubChem CID 75534426) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate
PubChem CID75534426
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate
SMILESCCOc1ccccc1/C=C/C(=O)N(CCC(=O)OC)Cc1ccncc1
InChIInChI=1S/C21H24N2O4/c1-3-27-19-7-5-4-6-18(19)8-9-20(24)23(15-12-21(25)26-2)16-17-10-13-22-14-11-17/h4-11,13-14H,3,12,15-16H2,1-2H3/b9-8+
InChIKeyGKUCPXQMXMXGBM-CMDGGOBGSA-N
XLogP3.09
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate
CID 55514232
methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 61010599
3-(2-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 76872157
(E)-N-benzyl-N-(2-hydroxyethyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 78854558
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 78792703
(E)-3-(2-ethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one
CID 75395982
methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride
CID 120873027
methyl 3-[(2-ethoxyphenyl)methyl-methylamino]propanoate
CID 60965925
3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405811
3-(2-ethoxyphenyl)-N-ethylprop-2-enamide
CID 76872072
methyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride
CID 120992116
3-[benzyl-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanamide
CID 28642606

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate?
The IUPAC name of methyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate (CID 75534426) is methyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate?
The canonical SMILES for methyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate is CCOc1ccccc1/C=C/C(=O)N(CCC(=O)OC)Cc1ccncc1.
What is the InChIKey of methyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate?
The InChIKey is GKUCPXQMXMXGBM-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-27-19-7-5-4-6-18(19)8-9-20(24)23(15-12-21(25)26-2)16-17-10-13-22-14-11-17/h4-11,13-14H,3,12,15-16H2,1-2H3/b9-8+.
What are the key properties of methyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate?
methyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate has a molecular weight of 368.43 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate is sourced from PubChem (CID 75534426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).