ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate

C14H20N2O2 — CID 115377623

IUPACethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate
SMILESCCOC(=O)/C=C/CNc1cccc(N(C)C)c1
InChIInChI=1S/C14H20N2O2/c1-4-18-14(17)9-6-10-15-12-7-5-8-13(11-12)16(2)3/h5-9,11,15H,4,10H2,1-3H3/b9-6+
InChIKeyCTQYLZMSHCKQQY-RMKNXTFCSA-N
MW248.33 g/mol
LogP2.28
Rot. Bonds6

About ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate

ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate (PubChem CID 115377623) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate
PubChem CID115377623
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate
SMILESCCOC(=O)/C=C/CNc1cccc(N(C)C)c1
InChIInChI=1S/C14H20N2O2/c1-4-18-14(17)9-6-10-15-12-7-5-8-13(11-12)16(2)3/h5-9,11,15H,4,10H2,1-3H3/b9-6+
InChIKeyCTQYLZMSHCKQQY-RMKNXTFCSA-N
XLogP2.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(3-methoxyanilino)but-2-enoate
CID 80546156
1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 107899162
ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
ethyl (E)-4-(4-fluoroanilino)but-2-enoate
CID 80546281
ethyl (E)-4-(2,6-diethylanilino)but-2-enoate
CID 80547769
ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate
CID 81259427
ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
CID 80547498
ethyl (E)-4-(4-chloro-3-methoxyanilino)but-2-enoate
CID 107621547
ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate
CID 80549353
ethyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate
CID 78910863
ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
methyl 3-[3-(dimethylamino)anilino]propanoate
CID 80504001

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate (CID 115377623) is ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate is CCOC(=O)/C=C/CNc1cccc(N(C)C)c1.
What is the InChIKey of ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate?
The InChIKey is CTQYLZMSHCKQQY-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-18-14(17)9-6-10-15-12-7-5-8-13(11-12)16(2)3/h5-9,11,15H,4,10H2,1-3H3/b9-6+.
What are the key properties of ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate?
ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate has a molecular weight of 248.33 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate is sourced from PubChem (CID 115377623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).