2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid

C24H26N2O5 — CID 42829541

IUPAC2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)O)co2)cc1
InChIInChI=1S/C24H26N2O5/c1-24(2,3)18-7-4-16(5-8-18)11-26(13-22-25-19(14-29-22)23(27)28)12-17-6-9-20-21(10-17)31-15-30-20/h4-10,14H,11-13,15H2,1-3H3,(H,27,28)
InChIKeyOMADZOBBSDWQKW-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.60
Rot. Bonds7

About 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid

2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 42829541) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID42829541
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)O)co2)cc1
InChIInChI=1S/C24H26N2O5/c1-24(2,3)18-7-4-16(5-8-18)11-26(13-22-25-19(14-29-22)23(27)28)12-17-6-9-20-21(10-17)31-15-30-20/h4-10,14H,11-13,15H2,1-3H3,(H,27,28)
InChIKeyOMADZOBBSDWQKW-UHFFFAOYSA-N
XLogP4.60
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid with MolForge

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Related Compounds

2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 42830812
2-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155582
[2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42830809
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42832158
ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 46001301
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42832206
1-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 1032148
2-[[1,3-benzodioxol-5-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93156241
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832209
2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155586
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 42777947
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 83283019

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid (CID 42829541) is 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid is CC(C)(C)c1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)O)co2)cc1.
What is the InChIKey of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is OMADZOBBSDWQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-24(2,3)18-7-4-16(5-8-18)11-26(13-22-25-19(14-29-22)23(27)28)12-17-6-9-20-21(10-17)31-15-30-20/h4-10,14H,11-13,15H2,1-3H3,(H,27,28).
What are the key properties of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 422.48 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 42829541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).