dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate

C16H19NO4 — CID 2909201

IUPACdimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate
SMILESCOC(=O)C(=CC=CNC(C)c1ccccc1)C(=O)OC
InChIInChI=1S/C16H19NO4/c1-12(13-8-5-4-6-9-13)17-11-7-10-14(15(18)20-2)16(19)21-3/h4-12,17H,1-3H3
InChIKeyVNQBLBUFTCLPLH-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.12
Rot. Bonds6

About dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate

dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate (PubChem CID 2909201) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate
PubChem CID2909201
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namedimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate
SMILESCOC(=O)C(=CC=CNC(C)c1ccccc1)C(=O)OC
InChIInChI=1S/C16H19NO4/c1-12(13-8-5-4-6-9-13)17-11-7-10-14(15(18)20-2)16(19)21-3/h4-12,17H,1-3H3
InChIKeyVNQBLBUFTCLPLH-UHFFFAOYSA-N
XLogP2.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate
CID 72578596
(E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one
CID 51387354
(E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid
CID 103258066
(2R)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10375743
(2S)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10330656
dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate
CID 86714162
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
N-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide
CID 177477801
methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate
CID 103257163

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate?
The IUPAC name of dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate (CID 2909201) is dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate?
The canonical SMILES for dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate is COC(=O)C(=CC=CNC(C)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate?
The InChIKey is VNQBLBUFTCLPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12(13-8-5-4-6-9-13)17-11-7-10-14(15(18)20-2)16(19)21-3/h4-12,17H,1-3H3.
What are the key properties of dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate?
dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate has a molecular weight of 289.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate is sourced from PubChem (CID 2909201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).