5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C25H26N4O3 — CID 91057713

IUPAC5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCCC(N)c1ccc(C#CC2(CN3Cc4ccc(C)cc4C3=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C25H26N4O3/c1-3-4-21(26)18-9-6-17(7-10-18)11-12-25(23(31)27-24(32)28-25)15-29-14-19-8-5-16(2)13-20(19)22(29)30/h5-10,13,21H,3-4,14-15,26H2,1-2H3,(H2,27,28,31,32)
InChIKeyNSZHMNWEPNOIND-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.38
Rot. Bonds5

About 5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 91057713) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID91057713
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCCC(N)c1ccc(C#CC2(CN3Cc4ccc(C)cc4C3=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C25H26N4O3/c1-3-4-21(26)18-9-6-17(7-10-18)11-12-25(23(31)27-24(32)28-25)15-29-14-19-8-5-16(2)13-20(19)22(29)30/h5-10,13,21H,3-4,14-15,26H2,1-2H3,(H2,27,28,31,32)
InChIKeyNSZHMNWEPNOIND-UHFFFAOYSA-N
XLogP2.38
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 58042017
5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione
CID 91395948
5-[2-[4-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 76671056
1-[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]cyclopropane-1-carboxamide
CID 76671196
(5R)-5-[2-(1H-indol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 52942531
(5R)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]imidazolidine-2,4-dione
CID 162553394
5-[2-(3-amino-1H-indazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 76670964
2-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide
CID 70314094
5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 76671030
5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 90811465
N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide
CID 90788065
(5R)-5-[(Z)-2-(4-fluorophenyl)ethenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(4-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 162099496

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 91057713) is 5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCCC(N)c1ccc(C#CC2(CN3Cc4ccc(C)cc4C3=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is NSZHMNWEPNOIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-3-4-21(26)18-9-6-17(7-10-18)11-12-25(23(31)27-24(32)28-25)15-29-14-19-8-5-16(2)13-20(19)22(29)30/h5-10,13,21H,3-4,14-15,26H2,1-2H3,(H2,27,28,31,32).
What are the key properties of 5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 430.51 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1-aminobutyl)phenyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91057713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).