1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C27H34N2O4 — CID 110575615

IUPAC1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc(OC(C)C)cc2)=C(N(C)c2ccccc2)C1=O
InChIInChI=1S/C27H34N2O4/c1-5-6-18-32-19-10-17-29-26(30)24(21-13-15-23(16-14-21)33-20(2)3)25(27(29)31)28(4)22-11-8-7-9-12-22/h7-9,11-16,20H,5-6,10,17-19H2,1-4H3
InChIKeyYNXDXJCTWUPRKY-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.90
Rot. Bonds12

About 1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575615) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575615
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc(OC(C)C)cc2)=C(N(C)c2ccccc2)C1=O
InChIInChI=1S/C27H34N2O4/c1-5-6-18-32-19-10-17-29-26(30)24(21-13-15-23(16-14-21)33-20(2)3)25(27(29)31)28(4)22-11-8-7-9-12-22/h7-9,11-16,20H,5-6,10,17-19H2,1-4H3
InChIKeyYNXDXJCTWUPRKY-UHFFFAOYSA-N
XLogP4.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(N-methylanilino)-1-(2-methylpropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575529
3-(4-ethoxyphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110546523
3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione
CID 110560237
1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110566422
3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110575054
3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione
CID 110570082
3-(N-methylanilino)-4-(4-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110572586
3-(N-ethylanilino)-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574909
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-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110549443
3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574907

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575615) is 1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CCCCOCCCN1C(=O)C(c2ccc(OC(C)C)cc2)=C(N(C)c2ccccc2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is YNXDXJCTWUPRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-5-6-18-32-19-10-17-29-26(30)24(21-13-15-23(16-14-21)33-20(2)3)25(27(29)31)28(4)22-11-8-7-9-12-22/h7-9,11-16,20H,5-6,10,17-19H2,1-4H3.
What are the key properties of 1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 450.58 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).