pentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate

C19H27NO5 — CID 91724096

IUPACpentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate
SMILESCCCC(C)OC(=O)/C=C/C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H27NO5/c1-5-6-14(2)25-19(22)10-9-18(21)20-12-11-15-7-8-16(23-3)17(13-15)24-4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,20,21)/b10-9+
InChIKeyHYIPBMWXRKMMNI-MDZDMXLPSA-N
MW349.43 g/mol
LogP2.65
Rot. Bonds10

About pentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate

pentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate (PubChem CID 91724096) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is pentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namepentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate
PubChem CID91724096
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namepentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate
SMILESCCCC(C)OC(=O)/C=C/C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H27NO5/c1-5-6-14(2)25-19(22)10-9-18(21)20-12-11-15-7-8-16(23-3)17(13-15)24-4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,20,21)/b10-9+
InChIKeyHYIPBMWXRKMMNI-MDZDMXLPSA-N
XLogP2.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5141905
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6282757
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methylamino)pentanamide;methanol
CID 142207459
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805220
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-ylprop-2-enamide
CID 34908473
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
(Z)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 23276568
(E)-3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 1178359
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]prop-2-enamide
CID 33162225
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 4646130
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-propylpropanamide
CID 43087369
ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate
CID 44550477

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate?
The IUPAC name of pentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate (CID 91724096) is pentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for pentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for pentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate is CCCC(C)OC(=O)/C=C/C(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of pentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate?
The InChIKey is HYIPBMWXRKMMNI-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H27NO5/c1-5-6-14(2)25-19(22)10-9-18(21)20-12-11-15-7-8-16(23-3)17(13-15)24-4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,20,21)/b10-9+.
What are the key properties of pentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate?
pentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate has a molecular weight of 349.43 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl (E)-4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 91724096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).