methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate

C16H21NO3 — CID 62365989

IUPACmethyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OC)c1ccc(OCCC)cc1
InChIInChI=1S/C16H21NO3/c1-5-11-17-16(3,15(18)19-4)13-7-9-14(10-8-13)20-12-6-2/h1,7-10,17H,6,11-12H2,2-4H3
InChIKeyNWEFHTCCPIQNEF-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.09
Rot. Bonds7

About methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate

methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate (PubChem CID 62365989) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate
PubChem CID62365989
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OC)c1ccc(OCCC)cc1
InChIInChI=1S/C16H21NO3/c1-5-11-17-16(3,15(18)19-4)13-7-9-14(10-8-13)20-12-6-2/h1,7-10,17H,6,11-12H2,2-4H3
InChIKeyNWEFHTCCPIQNEF-UHFFFAOYSA-N
XLogP2.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate
CID 62365990
2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid
CID 61340482
2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 60998457
methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate
CID 62365811
ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate
CID 62365825
ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate
CID 62367214
1-(2-hydroperoxypropan-2-yl)-4-propoxybenzene
CID 11481238
methyl 2-(2-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367199
methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate
CID 60795366
2-hydroxy-2-(4-propoxyphenyl)propanoic acid
CID 61237802
ethyl 2-(4-ethoxyphenyl)-2-(propylamino)propanoate
CID 60795500
tert-butyl N-[1-hydroxy-1-(4-propoxyphenyl)ethyl]carbamate
CID 174717157

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate?
The IUPAC name of methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate (CID 62365989) is methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate.
What is the SMILES notation for methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate?
The canonical SMILES for methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate is C#CCNC(C)(C(=O)OC)c1ccc(OCCC)cc1.
What is the InChIKey of methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate?
The InChIKey is NWEFHTCCPIQNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-11-17-16(3,15(18)19-4)13-7-9-14(10-8-13)20-12-6-2/h1,7-10,17H,6,11-12H2,2-4H3.
What are the key properties of methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate?
methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate has a molecular weight of 275.35 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate is sourced from PubChem (CID 62365989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).