3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione

C26H32N2O4 — CID 110560916

IUPAC3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(c3ccccc3)=C(N(CCOC)CCOC)C2=O)cc1
InChIInChI=1S/C26H32N2O4/c1-4-5-9-20-12-14-22(15-13-20)28-25(29)23(21-10-7-6-8-11-21)24(26(28)30)27(16-18-31-2)17-19-32-3/h6-8,10-15H,4-5,9,16-19H2,1-3H3
InChIKeySQCJLSIARNZPKE-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.91
Rot. Bonds12

About 3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione

3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110560916) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione
PubChem CID110560916
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(c3ccccc3)=C(N(CCOC)CCOC)C2=O)cc1
InChIInChI=1S/C26H32N2O4/c1-4-5-9-20-12-14-22(15-13-20)28-25(29)23(21-10-7-6-8-11-21)24(26(28)30)27(16-18-31-2)17-19-32-3/h6-8,10-15H,4-5,9,16-19H2,1-3H3
InChIKeySQCJLSIARNZPKE-UHFFFAOYSA-N
XLogP3.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(2-methoxyethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560491
3-[bis(2-methoxyethyl)amino]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577493
3-[bis(2-methoxyethyl)amino]-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110547832
3-[bis(2-methoxyethyl)amino]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577720
3-[bis(2-methoxyethyl)amino]-1-(3,4-difluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574671
3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110564973
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561554
1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione
CID 110560884
1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557451
1-(4-butylphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582426
3-[bis(2-methoxyethyl)amino]-1-(3-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545247
2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110562148

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione (CID 110560916) is 3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(c3ccccc3)=C(N(CCOC)CCOC)C2=O)cc1.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is SQCJLSIARNZPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-4-5-9-20-12-14-22(15-13-20)28-25(29)23(21-10-7-6-8-11-21)24(26(28)30)27(16-18-31-2)17-19-32-3/h6-8,10-15H,4-5,9,16-19H2,1-3H3.
What are the key properties of 3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione?
3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 436.55 g/mol, XLogP of 3.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methoxyethyl)amino]-1-(4-butylphenyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110560916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).