N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide

C25H29N3O5 — CID 110596493

IUPACN-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide
SMILESCOc1cccc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(CCCOC(C)C)C2=O)c1
InChIInChI=1S/C25H29N3O5/c1-16(2)33-14-6-13-28-24(30)22(18-9-11-19(12-10-18)26-17(3)29)23(25(28)31)27-20-7-5-8-21(15-20)32-4/h5,7-12,15-16,27H,6,13-14H2,1-4H3,(H,26,29)
InChIKeyRYIWIWHDHCNPFI-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.66
Rot. Bonds10

About N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide

N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide (PubChem CID 110596493) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide
PubChem CID110596493
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC NameN-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide
SMILESCOc1cccc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(CCCOC(C)C)C2=O)c1
InChIInChI=1S/C25H29N3O5/c1-16(2)33-14-6-13-28-24(30)22(18-9-11-19(12-10-18)26-17(3)29)23(25(28)31)27-20-7-5-8-21(15-20)32-4/h5,7-12,15-16,27H,6,13-14H2,1-4H3,(H,26,29)
InChIKeyRYIWIWHDHCNPFI-UHFFFAOYSA-N
XLogP3.66
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide
CID 110596486
1-(3-ethoxypropyl)-3-(3-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593126
N-[4-[1-(furan-2-ylmethyl)-4-(3-methoxyanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596279
3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110592924
N-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562908
N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide
CID 110596363
3-(4-fluoroanilino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110594670
3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110594676
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110587922
3-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110587861
3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594768
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110592958

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide (CID 110596493) is N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide is COc1cccc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(CCCOC(C)C)C2=O)c1.
What is the InChIKey of N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide?
The InChIKey is RYIWIWHDHCNPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-16(2)33-14-6-13-28-24(30)22(18-9-11-19(12-10-18)26-17(3)29)23(25(28)31)27-20-7-5-8-21(15-20)32-4/h5,7-12,15-16,27H,6,13-14H2,1-4H3,(H,26,29).
What are the key properties of N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide has a molecular weight of 451.52 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110596493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).