3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione

C26H31N3O3 — CID 110551554

IUPAC3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N(CC)CCc2ccncc2)C1=O
InChIInChI=1S/C26H31N3O3/c1-5-16-29-25(30)23(21-7-9-22(10-8-21)32-18-19(3)4)24(26(29)31)28(6-2)17-13-20-11-14-27-15-12-20/h5,7-12,14-15,19H,1,6,13,16-18H2,2-4H3
InChIKeyHQHROGCYQQACFJ-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.95
Rot. Bonds11

About 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione

3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110551554) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110551554
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N(CC)CCc2ccncc2)C1=O
InChIInChI=1S/C26H31N3O3/c1-5-16-29-25(30)23(21-7-9-22(10-8-21)32-18-19(3)4)24(26(29)31)28(6-2)17-13-20-11-14-27-15-12-20/h5,7-12,14-15,19H,1,6,13,16-18H2,2-4H3
InChIKeyHQHROGCYQQACFJ-UHFFFAOYSA-N
XLogP3.95
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110556824
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110570042
3-(N-methylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110551560
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576925
3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110582528
3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110551565
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-propylpyrrole-2,5-dione
CID 110569612
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110541184
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110569729
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572951
1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione
CID 110560884
3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110551216

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione (CID 110551554) is 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N(CC)CCc2ccncc2)C1=O.
What is the InChIKey of 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is HQHROGCYQQACFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-5-16-29-25(30)23(21-7-9-22(10-8-21)32-18-19(3)4)24(26(29)31)28(6-2)17-13-20-11-14-27-15-12-20/h5,7-12,14-15,19H,1,6,13,16-18H2,2-4H3.
What are the key properties of 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 433.55 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110551554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).