methyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate

C16H23NO2 — CID 141403341

IUPACmethyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate
SMILESCCCC=C(CCN(C)c1ccccc1)C(=O)OC
InChIInChI=1S/C16H23NO2/c1-4-5-9-14(16(18)19-3)12-13-17(2)15-10-7-6-8-11-15/h6-11H,4-5,12-13H2,1-3H3
InChIKeyCOPNBOOVLYFZIT-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.41
Rot. Bonds7

About methyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate

methyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate (PubChem CID 141403341) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate
PubChem CID141403341
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate
SMILESCCCC=C(CCN(C)c1ccccc1)C(=O)OC
InChIInChI=1S/C16H23NO2/c1-4-5-9-14(16(18)19-3)12-13-17(2)15-10-7-6-8-11-15/h6-11H,4-5,12-13H2,1-3H3
InChIKeyCOPNBOOVLYFZIT-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.41
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

methyl 2-(furan-2-ylmethylidene)-4-(N-methylanilino)butanoate
CID 141403344
N-[3-(N-methylanilino)propyl]pentanamide
CID 78799629
methyl (E)-2-benzyloct-2-enoate
CID 11010254
3-(N-methylanilino)-1-phenylpropan-1-one
CID 15652804
methyl (Z)-2-butylhept-2-enoate
CID 11550182
ethyl 3-[3-(N-methylanilino)propylamino]propanoate
CID 43242647
N-[2-(dimethylamino)ethyl]-3-(N-methylanilino)propanamide
CID 109016239
2-propylhex-2-eneperoxoic acid
CID 175435177
N-heptyl-N-methylaniline
CID 54015540
methyl 2-prop-2-enylhex-2-enoate
CID 174771854
methyl 2-ethyl-4-(4-methoxy-N-methylanilino)but-2-enoate
CID 77100890
dimethyl (E)-2-benzyloct-2-enedioate
CID 134955022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate?
The IUPAC name of methyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate (CID 141403341) is methyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate.
What is the SMILES notation for methyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate?
The canonical SMILES for methyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate is CCCC=C(CCN(C)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate?
The InChIKey is COPNBOOVLYFZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-5-9-14(16(18)19-3)12-13-17(2)15-10-7-6-8-11-15/h6-11H,4-5,12-13H2,1-3H3.
What are the key properties of methyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate?
methyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate has a molecular weight of 261.37 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate is sourced from PubChem (CID 141403341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).