1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione

C27H34N2O3 — CID 110549443

IUPAC1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N(CC)c2ccccc2)C1=O
InChIInChI=1S/C27H34N2O3/c1-5-7-17-32-18-11-16-29-26(30)24(22-15-14-20(3)21(4)19-22)25(27(29)31)28(6-2)23-12-9-8-10-13-23/h8-10,12-15,19H,5-7,11,16-18H2,1-4H3
InChIKeyUIZQGMZZEKFJPA-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.12
Rot. Bonds11

About 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione

1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione (PubChem CID 110549443) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
PubChem CID110549443
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N(CC)c2ccccc2)C1=O
InChIInChI=1S/C27H34N2O3/c1-5-7-17-32-18-11-16-29-26(30)24(22-15-14-20(3)21(4)19-22)25(27(29)31)28(6-2)23-12-9-8-10-13-23/h8-10,12-15,19H,5-7,11,16-18H2,1-4H3
InChIKeyUIZQGMZZEKFJPA-UHFFFAOYSA-N
XLogP5.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
CID 110549357
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-propylpyrrole-2,5-dione
CID 110548870
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110579077
3-(3,4-dimethylphenyl)-1-ethyl-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110548909
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541819
3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110548794
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566420
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110549530
3-(N-ethylanilino)-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572740
3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
CID 110564488
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553600
1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584347

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione (CID 110549443) is 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione is CCCCOCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N(CC)c2ccccc2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
The InChIKey is UIZQGMZZEKFJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-5-7-17-32-18-11-16-29-26(30)24(22-15-14-20(3)21(4)19-22)25(27(29)31)28(6-2)23-12-9-8-10-13-23/h8-10,12-15,19H,5-7,11,16-18H2,1-4H3.
What are the key properties of 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione has a molecular weight of 434.58 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110549443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).