1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione

C25H30N4O5 — CID 110585382

IUPAC1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C25H30N4O5/c1-4-5-16-34-17-6-15-28-24(30)22(18-7-11-21(12-8-18)29(32)33)23(25(28)31)26-19-9-13-20(14-10-19)27(2)3/h7-14,26H,4-6,15-17H2,1-3H3
InChIKeyBIGFELWOKLVHNZ-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.06
Rot. Bonds12

About 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585382) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585382
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C25H30N4O5/c1-4-5-16-34-17-6-15-28-24(30)22(18-7-11-21(12-8-18)29(32)33)23(25(28)31)26-19-9-13-20(14-10-19)27(2)3/h7-14,26H,4-6,15-17H2,1-3H3
InChIKeyBIGFELWOKLVHNZ-UHFFFAOYSA-N
XLogP4.06
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586533
3-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593131
3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110585363
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591147
3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585136
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110597114
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541819
3-[4-(dimethylamino)anilino]-4-phenyl-1-propylpyrrole-2,5-dione
CID 110594486
3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585238
3-(4-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585230
3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585117
1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591146

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585382) is 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione is CCCCOCCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is BIGFELWOKLVHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-4-5-16-34-17-6-15-28-24(30)22(18-7-11-21(12-8-18)29(32)33)23(25(28)31)26-19-9-13-20(14-10-19)27(2)3/h7-14,26H,4-6,15-17H2,1-3H3.
What are the key properties of 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 466.54 g/mol, XLogP of 4.06, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).