5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid

C30H29N3O6 — CID 18438109

IUPAC5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid
SMILESCCCCn1c(-c2ccccc2)nc(C(=O)O)c1CNC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H29N3O6/c1-2-3-13-33-22(28(30(34)35)32-29(33)19-7-5-4-6-8-19)16-31-27(20-9-11-23-25(14-20)38-17-36-23)21-10-12-24-26(15-21)39-18-37-24/h4-12,14-15,27,31H,2-3,13,16-18H2,1H3,(H,34,35)
InChIKeyWGAGDSCJMKUNOW-UHFFFAOYSA-N
MW527.58 g/mol
LogP5.39
Rot. Bonds10

About 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid

5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid (PubChem CID 18438109) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid
PubChem CID18438109
Molecular FormulaC30H29N3O6
Molecular Weight527.58 g/mol
Exact Mass527.21
IUPAC Name5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid
SMILESCCCCn1c(-c2ccccc2)nc(C(=O)O)c1CNC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H29N3O6/c1-2-3-13-33-22(28(30(34)35)32-29(33)19-7-5-4-6-8-19)16-31-27(20-9-11-23-25(14-20)38-17-36-23)21-10-12-24-26(15-21)39-18-37-24/h4-12,14-15,27,31H,2-3,13,16-18H2,1H3,(H,34,35)
InChIKeyWGAGDSCJMKUNOW-UHFFFAOYSA-N
XLogP5.39
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-Benzo[1,3]dioxol-5-YL-5-methyl-3H-imidazole-4-carboxylic acid
CID 6622478
9-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 172443191
Methyl 7-[(2H-1,3-benzodioxol-5-YL)methyl]-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H,6H,7H,8H-imidazo[1,5-A]pyrazine-1-carboxylate
CID 50758349
1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide
CID 53181632
4-[[1,3-Benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]benzoic acid
CID 18437873
1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine
CID 18438161
3-(3-Fluorophenyl)-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxylic acid
CID 89463868
5-[(1,3-Benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid
CID 139500669
Methyl 1-allyl-2-(3,4-methylenedioxyphenyl)-5-phenyl-1h-imidazole-4-acetate
CID 132993051
1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-5-(difluoromethyl)-2-phenyl-1H-imidazol-3-ium-4-yl]methyl]methanamine
CID 18438162
1,1-bis(1,3-benzodioxol-5-yl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
CID 9985254
methyl (10R)-10-(1,3-benzodioxol-5-yl)-12-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaene-14-carboxylate
CID 10179162

Frequently Asked Questions

What is the IUPAC name of 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid?
The IUPAC name of 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid (CID 18438109) is 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid?
The canonical SMILES for 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid is CCCCn1c(-c2ccccc2)nc(C(=O)O)c1CNC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid?
The InChIKey is WGAGDSCJMKUNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-2-3-13-33-22(28(30(34)35)32-29(33)19-7-5-4-6-8-19)16-31-27(20-9-11-23-25(14-20)38-17-36-23)21-10-12-24-26(15-21)39-18-37-24/h4-12,14-15,27,31H,2-3,13,16-18H2,1H3,(H,34,35).
What are the key properties of 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid?
5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid has a molecular weight of 527.58 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(1,3-benzodioxol-5-yl)methylamino]methyl]-1-butyl-2-phenylimidazole-4-carboxylic acid is sourced from PubChem (CID 18438109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).