1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione

C25H30N4O2 — CID 110558728

IUPAC1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione
SMILESCN1CCC(N(C)C2=C(c3ccccc3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)CC1
InChIInChI=1S/C25H30N4O2/c1-26(2)19-10-12-21(13-11-19)29-24(30)22(18-8-6-5-7-9-18)23(25(29)31)28(4)20-14-16-27(3)17-15-20/h5-13,20H,14-17H2,1-4H3
InChIKeyDJUXACSTWZNKRA-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.06
Rot. Bonds5

About 1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione

1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione (PubChem CID 110558728) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione
PubChem CID110558728
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione
SMILESCN1CCC(N(C)C2=C(c3ccccc3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)CC1
InChIInChI=1S/C25H30N4O2/c1-26(2)19-10-12-21(13-11-19)29-24(30)22(18-8-6-5-7-9-18)23(25(29)31)28(4)20-14-16-27(3)17-15-20/h5-13,20H,14-17H2,1-4H3
InChIKeyDJUXACSTWZNKRA-UHFFFAOYSA-N
XLogP3.06
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[4-[3-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]phenyl]acetamide
CID 110561327
3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylpyrrole-2,5-dione
CID 110547621
N-[4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110563448
1-cyclohexyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione
CID 110559613
1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione
CID 110559688
1-(2,3-dimethylphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione
CID 110560986
1-(4-chlorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110545214
3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenyl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110558360
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110570872
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110545929
1-(3-chloro-4-methylphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574378
4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110558085

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione (CID 110558728) is 1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione is CN1CCC(N(C)C2=C(c3ccccc3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)CC1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione?
The InChIKey is DJUXACSTWZNKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-26(2)19-10-12-21(13-11-19)29-24(30)22(18-8-6-5-7-9-18)23(25(29)31)28(4)20-14-16-27(3)17-15-20/h5-13,20H,14-17H2,1-4H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione?
1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione has a molecular weight of 418.54 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110558728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).