N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide

C26H31N5O3 — CID 110596586

IUPACN-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(Nc3ccc(N4CCN(C)CC4)cc3)C(=O)N(C(C)C)C2=O)cc1
InChIInChI=1S/C26H31N5O3/c1-17(2)31-25(33)23(19-5-7-20(8-6-19)27-18(3)32)24(26(31)34)28-21-9-11-22(12-10-21)30-15-13-29(4)14-16-30/h5-12,17,28H,13-16H2,1-4H3,(H,27,32)
InChIKeyABPSXNJLSFFBME-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.00
Rot. Bonds6

About N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide

N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide (PubChem CID 110596586) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide
PubChem CID110596586
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(Nc3ccc(N4CCN(C)CC4)cc3)C(=O)N(C(C)C)C2=O)cc1
InChIInChI=1S/C26H31N5O3/c1-17(2)31-25(33)23(19-5-7-20(8-6-19)27-18(3)32)24(26(31)34)28-21-9-11-22(12-10-21)30-15-13-29(4)14-16-30/h5-12,17,28H,13-16H2,1-4H3,(H,27,32)
InChIKeyABPSXNJLSFFBME-UHFFFAOYSA-N
XLogP3.00
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.00
H-Bond Donors ≤ 52
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

N-[4-[1-(2-methoxyethyl)-2,5-dioxo-4-(4-pyrrolidin-1-ylanilino)pyrrol-3-yl]phenyl]acetamide
CID 110596455
3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110597135
3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 110599265
1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
CID 110595037
1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590047
3-anilino-4-phenyl-1-propan-2-ylpyrrole-2,5-dione
CID 110594986
N-[4-[3-(4-fluoroanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587150
3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione
CID 110593504
N'-(3-acetamidophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108526491
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide
CID 110563180
3-(4-acetamidoanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041251

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide (CID 110596586) is N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(Nc3ccc(N4CCN(C)CC4)cc3)C(=O)N(C(C)C)C2=O)cc1.
What is the InChIKey of N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide?
The InChIKey is ABPSXNJLSFFBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-17(2)31-25(33)23(19-5-7-20(8-6-19)27-18(3)32)24(26(31)34)28-21-9-11-22(12-10-21)30-15-13-29(4)14-16-30/h5-12,17,28H,13-16H2,1-4H3,(H,27,32).
What are the key properties of N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide?
N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide has a molecular weight of 461.57 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110596586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).