3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C27H35N3O4 — CID 110590103

IUPAC3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccc(OCC(C)C)cc3)C(=O)N(CCOC)C2=O)cc1
InChIInChI=1S/C27H35N3O4/c1-6-29(7-2)22-12-10-21(11-13-22)28-25-24(26(31)30(27(25)32)16-17-33-5)20-8-14-23(15-9-20)34-18-19(3)4/h8-15,19,28H,6-7,16-18H2,1-5H3
InChIKeyUXFNSNHMNXBEGQ-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.41
Rot. Bonds12

About 3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110590103) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110590103
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccc(OCC(C)C)cc3)C(=O)N(CCOC)C2=O)cc1
InChIInChI=1S/C27H35N3O4/c1-6-29(7-2)22-12-10-21(11-13-22)28-25-24(26(31)30(27(25)32)16-17-33-5)20-8-14-23(15-9-20)34-18-19(3)4/h8-15,19,28H,6-7,16-18H2,1-5H3
InChIKeyUXFNSNHMNXBEGQ-UHFFFAOYSA-N
XLogP4.41
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594584
3-[4-(diethylamino)anilino]-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110592920
3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590110
3-[benzyl(ethyl)amino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551322
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110587906
3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590138
3-(3,4-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110590034
3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110586303
3-[4-(diethylamino)anilino]-4-(4-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110593192
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110587854
1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590047
3-(2,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110590035

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110590103) is 3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CCN(CC)c1ccc(NC2=C(c3ccc(OCC(C)C)cc3)C(=O)N(CCOC)C2=O)cc1.
What is the InChIKey of 3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is UXFNSNHMNXBEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-6-29(7-2)22-12-10-21(11-13-22)28-25-24(26(31)30(27(25)32)16-17-33-5)20-8-14-23(15-9-20)34-18-19(3)4/h8-15,19,28H,6-7,16-18H2,1-5H3.
What are the key properties of 3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 465.59 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110590103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).