1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C27H34N4O3 — CID 110590047

IUPAC1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCN1C(=O)C(Nc2ccc(N3CCN(C)CC3)cc2)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C27H34N4O3/c1-5-31-26(32)24(20-6-12-23(13-7-20)34-18-19(2)3)25(27(31)33)28-21-8-10-22(11-9-21)30-16-14-29(4)15-17-30/h6-13,19,28H,5,14-18H2,1-4H3
InChIKeyLRBLUJYOVGYRRI-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.69
Rot. Bonds8

About 1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110590047) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110590047
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCN1C(=O)C(Nc2ccc(N3CCN(C)CC3)cc2)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C27H34N4O3/c1-5-31-26(32)24(20-6-12-23(13-7-20)34-18-19(2)3)25(27(31)33)28-21-8-10-22(11-9-21)30-16-14-29(4)15-17-30/h6-13,19,28H,5,14-18H2,1-4H3
InChIKeyLRBLUJYOVGYRRI-UHFFFAOYSA-N
XLogP3.69
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.69
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-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 110599265
3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110587783
3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione
CID 110587753
3-[4-(4-ethylpiperazin-1-yl)anilino]-4-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593052
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551262
3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
CID 110593080
3-(3-ethoxyanilino)-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590046
3-(3,4-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110590034
3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593054
3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590103
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea
CID 163203512
3-(4-ethoxyphenyl)-1-ethyl-4-(4-ethylanilino)pyrrole-2,5-dione
CID 110587799

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110590047) is 1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CCN1C(=O)C(Nc2ccc(N3CCN(C)CC3)cc2)=C(c2ccc(OCC(C)C)cc2)C1=O.
What is the InChIKey of 1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is LRBLUJYOVGYRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-5-31-26(32)24(20-6-12-23(13-7-20)34-18-19(2)3)25(27(31)33)28-21-8-10-22(11-9-21)30-16-14-29(4)15-17-30/h6-13,19,28H,5,14-18H2,1-4H3.
What are the key properties of 1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 462.59 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110590047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).