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

C25H29N3O5 — CID 110541819

IUPAC1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N(CC)c2ccccc2)C1=O
InChIInChI=1S/C25H29N3O5/c1-3-5-17-33-18-9-16-27-24(29)22(19-12-14-21(15-13-19)28(31)32)23(25(27)30)26(4-2)20-10-7-6-8-11-20/h6-8,10-15H,3-5,9,16-18H2,1-2H3
InChIKeyAVTGQKFVJNRVSH-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.41
Rot. Bonds12

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

1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541819) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541819
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N(CC)c2ccccc2)C1=O
InChIInChI=1S/C25H29N3O5/c1-3-5-17-33-18-9-16-27-24(29)22(19-12-14-21(15-13-19)28(31)32)23(25(27)30)26(4-2)20-10-7-6-8-11-20/h6-8,10-15H,3-5,9,16-18H2,1-2H3
InChIKeyAVTGQKFVJNRVSH-UHFFFAOYSA-N
XLogP4.41
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110549443
3-(N-ethylanilino)-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572740
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553600
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566420
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110579077
3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541245
3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542146
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585382
1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575615
3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569924
3-(N-ethylanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551433
3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541249

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541819) is 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is CCCCOCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N(CC)c2ccccc2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is AVTGQKFVJNRVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-3-5-17-33-18-9-16-27-24(29)22(19-12-14-21(15-13-19)28(31)32)23(25(27)30)26(4-2)20-10-7-6-8-11-20/h6-8,10-15H,3-5,9,16-18H2,1-2H3.
What are the key properties of 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 451.52 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).