dimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate

C16H21NO4 — CID 139267078

IUPACdimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate
SMILESC=CC(CC(C(=O)OC)C(=O)OC)N(C)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-5-12(17(2)13-9-7-6-8-10-13)11-14(15(18)20-3)16(19)21-4/h5-10,12,14H,1,11H2,2-4H3
InChIKeyXSPXWOOSALYKNC-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.03
Rot. Bonds7

About dimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate

dimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate (PubChem CID 139267078) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is dimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate
PubChem CID139267078
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namedimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate
SMILESC=CC(CC(C(=O)OC)C(=O)OC)N(C)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-5-12(17(2)13-9-7-6-8-10-13)11-14(15(18)20-3)16(19)21-4/h5-10,12,14H,1,11H2,2-4H3
InChIKeyXSPXWOOSALYKNC-UHFFFAOYSA-N
XLogP2.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-phenylbut-3-enoate
CID 177056138
dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate
CID 122378801
methyl 2-[methyl(phenyl)carbamoyl]-5-phenylpentanoate
CID 122388738
dimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate
CID 164671082
3-ethenyl-1-methyl-1-phenylurea
CID 108909168
methyl 2-[(dibenzylamino)methyl]but-3-enoate
CID 10924921
4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid
CID 103973363
methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate
CID 91321403
methyl 2-(N-aminoanilino)propanoate
CID 11159863
diethyl 2-(2-phenylbut-3-enyl)propanedioate
CID 102386384
methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate
CID 10978178
methyl 2-[(4-phenyl-1,3-dioxetan-2-yl)amino]but-3-enoate
CID 70643586

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate (CID 139267078) is dimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate is C=CC(CC(C(=O)OC)C(=O)OC)N(C)c1ccccc1.
What is the InChIKey of dimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate?
The InChIKey is XSPXWOOSALYKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-12(17(2)13-9-7-6-8-10-13)11-14(15(18)20-3)16(19)21-4/h5-10,12,14H,1,11H2,2-4H3.
What are the key properties of dimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate?
dimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate has a molecular weight of 291.35 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate is sourced from PubChem (CID 139267078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).