methyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate

C18H23NO3 — CID 74936057

IUPACmethyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate
SMILESC=CCN(CC=C)C(C(=O)OC)C(C)C(=O)c1ccccc1
InChIInChI=1S/C18H23NO3/c1-5-12-19(13-6-2)16(18(21)22-4)14(3)17(20)15-10-8-7-9-11-15/h5-11,14,16H,1-2,12-13H2,3-4H3
InChIKeyOPOCFIOEWQHXKG-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.72
Rot. Bonds9

About methyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate

methyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate (PubChem CID 74936057) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate
PubChem CID74936057
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namemethyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate
SMILESC=CCN(CC=C)C(C(=O)OC)C(C)C(=O)c1ccccc1
InChIInChI=1S/C18H23NO3/c1-5-12-19(13-6-2)16(18(21)22-4)14(3)17(20)15-10-8-7-9-11-15/h5-11,14,16H,1-2,12-13H2,3-4H3
InChIKeyOPOCFIOEWQHXKG-UHFFFAOYSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate?
The IUPAC name of methyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate (CID 74936057) is methyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate is C=CCN(CC=C)C(C(=O)OC)C(C)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate?
The InChIKey is OPOCFIOEWQHXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-5-12-19(13-6-2)16(18(21)22-4)14(3)17(20)15-10-8-7-9-11-15/h5-11,14,16H,1-2,12-13H2,3-4H3.
What are the key properties of methyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate?
methyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate has a molecular weight of 301.39 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(prop-2-enyl)amino]-3-methyl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 74936057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).