methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate

C16H21NO3 — CID 76912417

IUPACmethyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)C=Cc1ccccc1C
InChIInChI=1S/C16H21NO3/c1-4-11-17(12-16(19)20-3)15(18)10-9-14-8-6-5-7-13(14)2/h5-10H,4,11-12H2,1-3H3
InChIKeyMMRQXMULODZWCK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.42
Rot. Bonds6

About methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate

methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate (PubChem CID 76912417) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate
PubChem CID76912417
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)C=Cc1ccccc1C
InChIInChI=1S/C16H21NO3/c1-4-11-17(12-16(19)20-3)15(18)10-9-14-8-6-5-7-13(14)2/h5-10H,4,11-12H2,1-3H3
InChIKeyMMRQXMULODZWCK-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate
CID 61012884
methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate
CID 54941749
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-propylamino]acetate
CID 61008015
methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate
CID 76912413
3-(2-bromophenyl)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propylprop-2-enamide
CID 76856671
2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61013143
methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 61010599
methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 76912431
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012752
methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate
CID 76912418
(Z)-3-(2-methylphenyl)-N-propylprop-2-enamide
CID 97305683
2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012488

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate?
The IUPAC name of methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate (CID 76912417) is methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate?
The canonical SMILES for methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate is CCCN(CC(=O)OC)C(=O)C=Cc1ccccc1C.
What is the InChIKey of methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate?
The InChIKey is MMRQXMULODZWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-11-17(12-16(19)20-3)15(18)10-9-14-8-6-5-7-13(14)2/h5-10H,4,11-12H2,1-3H3.
What are the key properties of methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate?
methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate has a molecular weight of 275.35 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate is sourced from PubChem (CID 76912417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).