4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid

C28H26N4O4 — CID 22466803

IUPAC4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid
SMILESCC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H26N4O4/c1-28(24-9-4-7-21-6-2-3-8-23(21)24)26(35)31(16-5-15-30-17-14-29-19-30)27(36)32(28)18-20-10-12-22(13-11-20)25(33)34/h2-4,6-14,17,19H,5,15-16,18H2,1H3,(H,33,34)
InChIKeyANJRETXSJRSEAS-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.50
Rot. Bonds8

About 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid

4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid (PubChem CID 22466803) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid
PubChem CID22466803
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid
SMILESCC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H26N4O4/c1-28(24-9-4-7-21-6-2-3-8-23(21)24)26(35)31(16-5-15-30-17-14-29-19-30)27(36)32(28)18-20-10-12-22(13-11-20)25(33)34/h2-4,6-14,17,19H,5,15-16,18H2,1H3,(H,33,34)
InChIKeyANJRETXSJRSEAS-UHFFFAOYSA-N
XLogP4.50
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-butyl-5-[(E)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 10480309
4-((3-(3-(1H-imidazol-1-yl)propyl)-5-methyl-5-(naphthalen-1-yl)-2,4-dioxoimidazolidin-1-yl)methyl)benzonitrile
CID 22466836
4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 10027175
4-[[5-[(Z)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 10049809
Z-4-[[2-butyl-5-[(1,3-dibutyl-2,5-dioxo-4-imidazolidinylidene)methyl]-1H-imidazol-1-yl]methyl]benzoic acid
CID 10254585
methyl Z-4-[[2-butyl-5-[[1-butyl-3-(2-naphthalenylmethyl)-2,5-dioxo-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoate
CID 11757908
6-Imidazol-1-ylmethyl-naphthalene-2-carboxylic acid
CID 13663104
3-(3-(1H-imidazol-1-yl)propyl)-1-(4-(aminomethyl)benzyl)-5-methyl-5-(naphthalen-1-yl)imidazolidine-2,4-dione
CID 22466839
7-Oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-13-carboxylic acid
CID 44325648
6-Imidazol-1-ylmethyl-5-methyl-naphthalene-1-carboxylic acid
CID 44289779
6-Imidazol-1-ylmethyl-naphthalene-1-carboxylic acid
CID 44289893
2-[4-[(2-Butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10404658

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid (CID 22466803) is 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid is CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid?
The InChIKey is ANJRETXSJRSEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-28(24-9-4-7-21-6-2-3-8-23(21)24)26(35)31(16-5-15-30-17-14-29-19-30)27(36)32(28)18-20-10-12-22(13-11-20)25(33)34/h2-4,6-14,17,19H,5,15-16,18H2,1H3,(H,33,34).
What are the key properties of 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid?
4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid has a molecular weight of 482.54 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 22466803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).