methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate

C15H20N2O3 — CID 106793293

IUPACmethyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)Cc1ccc(C#N)c(OC)c1
InChIInChI=1S/C15H20N2O3/c1-4-17(8-7-15(18)20-3)11-12-5-6-13(10-16)14(9-12)19-2/h5-6,9H,4,7-8,11H2,1-3H3
InChIKeyMEBOBJDMYFPKDR-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.95
Rot. Bonds7

About methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate

methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate (PubChem CID 106793293) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate
PubChem CID106793293
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)Cc1ccc(C#N)c(OC)c1
InChIInChI=1S/C15H20N2O3/c1-4-17(8-7-15(18)20-3)11-12-5-6-13(10-16)14(9-12)19-2/h5-6,9H,4,7-8,11H2,1-3H3
InChIKeyMEBOBJDMYFPKDR-UHFFFAOYSA-N
XLogP1.95
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 106788123
2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425994
methyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate
CID 63881816
methyl 3-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]propanoate
CID 110008646
5-[[ethyl(2-methoxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 65344165
methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
CID 103912107
2-[(3-cyano-4-methoxyphenyl)methyl-propylamino]-N-methylacetamide
CID 65343735
3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid
CID 65062420
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 106792478
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 106788019
4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787949
4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile
CID 106787943

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate?
The IUPAC name of methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate (CID 106793293) is methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate?
The canonical SMILES for methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate is CCN(CCC(=O)OC)Cc1ccc(C#N)c(OC)c1.
What is the InChIKey of methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate?
The InChIKey is MEBOBJDMYFPKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-17(8-7-15(18)20-3)11-12-5-6-13(10-16)14(9-12)19-2/h5-6,9H,4,7-8,11H2,1-3H3.
What are the key properties of methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate?
methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate has a molecular weight of 276.34 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate is sourced from PubChem (CID 106793293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).