ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate

C16H22N2O2 — CID 62365825

IUPACethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OCC)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H22N2O2/c1-6-12-17-16(3,15(19)20-7-2)13-8-10-14(11-9-13)18(4)5/h1,8-11,17H,7,12H2,2-5H3
InChIKeyQCTXWSASKGCFSU-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.75
Rot. Bonds6

About ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate

ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate (PubChem CID 62365825) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate
PubChem CID62365825
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OCC)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H22N2O2/c1-6-12-17-16(3,15(19)20-7-2)13-8-10-14(11-9-13)18(4)5/h1,8-11,17H,7,12H2,2-5H3
InChIKeyQCTXWSASKGCFSU-UHFFFAOYSA-N
XLogP1.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate
CID 62367214
ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62915549
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate
CID 55063389
ethyl 2-[2-(dimethylamino)ethylamino]-2-(4-hydroxyphenyl)propanoate
CID 61001287
ethyl 2-(2,4-difluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62364969
methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate
CID 62365989
methyl 2-[4-(dimethylamino)phenyl]-2-(methylamino)propanoate
CID 54880686
ethyl 2-(propylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 60796515
ethyl 2-(4-ethylphenyl)-2-(prop-2-enylamino)propanoate
CID 55063576
methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate
CID 62365990
2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid
CID 54880652

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate?
The IUPAC name of ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate (CID 62365825) is ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate.
What is the SMILES notation for ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate?
The canonical SMILES for ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate is C#CCNC(C)(C(=O)OCC)c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate?
The InChIKey is QCTXWSASKGCFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-6-12-17-16(3,15(19)20-7-2)13-8-10-14(11-9-13)18(4)5/h1,8-11,17H,7,12H2,2-5H3.
What are the key properties of ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate?
ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate has a molecular weight of 274.36 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate is sourced from PubChem (CID 62365825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).