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

C25H30N2O4 — CID 110566422

IUPAC1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccccc2OC)=C(N(C)c2ccccc2)C1=O
InChIInChI=1S/C25H30N2O4/c1-4-5-17-31-18-11-16-27-24(28)22(20-14-9-10-15-21(20)30-3)23(25(27)29)26(2)19-12-7-6-8-13-19/h6-10,12-15H,4-5,11,16-18H2,1-3H3
InChIKeyNYQPFXXJJKEGII-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.12
Rot. Bonds11

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

1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione (PubChem CID 110566422) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
PubChem CID110566422
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccccc2OC)=C(N(C)c2ccccc2)C1=O
InChIInChI=1S/C25H30N2O4/c1-4-5-17-31-18-11-16-27-24(28)22(20-14-9-10-15-21(20)30-3)23(25(27)29)26(2)19-12-7-6-8-13-19/h6-10,12-15H,4-5,11,16-18H2,1-3H3
InChIKeyNYQPFXXJJKEGII-UHFFFAOYSA-N
XLogP4.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.12
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'}

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Related Compounds

1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566420
3-(N-ethylanilino)-1-hexyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566335
3-[benzyl(methyl)amino]-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110565770
1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575615
3-(N-ethylanilino)-4-(2-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110565855
3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione
CID 110566529
3-[benzyl(ethyl)amino]-1-butyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565810
3-[2-hydroxyethyl(methyl)amino]-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110565774
1-(3-butoxypropyl)-3-(2,3-dihydroindol-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566421
1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110566265
3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione
CID 110560237
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110579077

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione (CID 110566422) is 1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione is CCCCOCCCN1C(=O)C(c2ccccc2OC)=C(N(C)c2ccccc2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione?
The InChIKey is NYQPFXXJJKEGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-4-5-17-31-18-11-16-27-24(28)22(20-14-9-10-15-21(20)30-3)23(25(27)29)26(2)19-12-7-6-8-13-19/h6-10,12-15H,4-5,11,16-18H2,1-3H3.
What are the key properties of 1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione has a molecular weight of 422.53 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110566422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).