ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate

C16H21NO3 — CID 24987636

IUPACethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate
SMILESC#CCN(C)C(CC(=O)OCC)c1ccc(OC)cc1
InChIInChI=1S/C16H21NO3/c1-5-11-17(3)15(12-16(18)20-6-2)13-7-9-14(19-4)10-8-13/h1,7-10,15H,6,11-12H2,2-4H3
InChIKeyVNEIBDLDMJIZQM-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.25
Rot. Bonds7

About ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate

ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate (PubChem CID 24987636) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate
PubChem CID24987636
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate
SMILESC#CCN(C)C(CC(=O)OCC)c1ccc(OC)cc1
InChIInChI=1S/C16H21NO3/c1-5-11-17(3)15(12-16(18)20-6-2)13-7-9-14(19-4)10-8-13/h1,7-10,15H,6,11-12H2,2-4H3
InChIKeyVNEIBDLDMJIZQM-UHFFFAOYSA-N
XLogP2.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid
CID 88560529
ethyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65233826
(2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid
CID 56602163
ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate
CID 162719111
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
ethyl (2R)-3-(dimethylamino)-2-(4-methoxyphenyl)propanoate
CID 76958549
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 101118469
ethyl 3-(dimethylamino)-2-(4-methoxyphenyl)propanoate;hydrochloride
CID 129318515
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
CID 102314376
ethyl 2-[1-(4-methoxyphenyl)propylamino]acetate
CID 60680894

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate (CID 24987636) is ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate is C#CCN(C)C(CC(=O)OCC)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate?
The InChIKey is VNEIBDLDMJIZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-11-17(3)15(12-16(18)20-6-2)13-7-9-14(19-4)10-8-13/h1,7-10,15H,6,11-12H2,2-4H3.
What are the key properties of ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate?
ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate has a molecular weight of 275.35 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate is sourced from PubChem (CID 24987636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).