4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid

C23H28N4O4 — CID 67842204

IUPAC4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid
SMILESCCCCN1C(=O)N(C)C(=O)/C1=C\c1cnc(CCC)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H28N4O4/c1-4-6-12-26-19(21(28)25(3)23(26)31)13-18-14-24-20(7-5-2)27(18)15-16-8-10-17(11-9-16)22(29)30/h8-11,13-14H,4-7,12,15H2,1-3H3,(H,29,30)/b19-13+
InChIKeyDRMHSGFFCWROBY-CPNJWEJPSA-N
MW424.50 g/mol
LogP3.62
Rot. Bonds9

About 4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid

4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid (PubChem CID 67842204) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid
PubChem CID67842204
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid
SMILESCCCCN1C(=O)N(C)C(=O)/C1=C\c1cnc(CCC)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H28N4O4/c1-4-6-12-26-19(21(28)25(3)23(26)31)13-18-14-24-20(7-5-2)27(18)15-16-8-10-17(11-9-16)22(29)30/h8-11,13-14H,4-7,12,15H2,1-3H3,(H,29,30)/b19-13+
InChIKeyDRMHSGFFCWROBY-CPNJWEJPSA-N
XLogP3.62
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 10342301
methyl 4-[[2-butyl-5-[(Z)-(1-butyl-2,5-dioxo-3-pentylimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate
CID 10413944
4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid
CID 54018913
4-[[2-butyl-5-[(2,5-dioxo-3-phenylimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 54024862
4-[[2-butyl-5-[(Z)-[1-(methoxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 19086221
methyl 4-[[2-butyl-5-[(E)-[3-butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 67786571
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
CID 19919840
methyl 4-[[2-butyl-5-[(E)-[1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 67787078
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
CID 67806015
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 67787506
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10256564
4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane
CID 143021647

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid (CID 67842204) is 4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid is CCCCN1C(=O)N(C)C(=O)/C1=C\c1cnc(CCC)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid?
The InChIKey is DRMHSGFFCWROBY-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-4-6-12-26-19(21(28)25(3)23(26)31)13-18-14-24-20(7-5-2)27(18)15-16-8-10-17(11-9-16)22(29)30/h8-11,13-14H,4-7,12,15H2,1-3H3,(H,29,30)/b19-13+.
What are the key properties of 4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid?
4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid has a molecular weight of 424.50 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67842204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).