2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide

C27H31N3O4 — CID 42830812

IUPAC2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NC3CC3)co2)cc1
InChIInChI=1S/C27H31N3O4/c1-27(2,3)20-7-4-18(5-8-20)13-30(14-19-6-11-23-24(12-19)34-17-33-23)15-25-29-22(16-32-25)26(31)28-21-9-10-21/h4-8,11-12,16,21H,9-10,13-15,17H2,1-3H3,(H,28,31)
InChIKeyMRQQKDGRUKDAFR-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.80
Rot. Bonds8

About 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide

2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide (PubChem CID 42830812) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
PubChem CID42830812
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NC3CC3)co2)cc1
InChIInChI=1S/C27H31N3O4/c1-27(2,3)20-7-4-18(5-8-20)13-30(14-19-6-11-23-24(12-19)34-17-33-23)15-25-29-22(16-32-25)26(31)28-21-9-10-21/h4-8,11-12,16,21H,9-10,13-15,17H2,1-3H3,(H,28,31)
InChIKeyMRQQKDGRUKDAFR-UHFFFAOYSA-N
XLogP4.80
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829541
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-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42832158
2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 42833545
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 83283019
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156251
2-[[benzyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156932
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-[(3-methylphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93156241
N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42834702
ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 46001301
2-[[acetyl(cyclopropyl)amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 810603

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide (CID 42830812) is 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide is CC(C)(C)c1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NC3CC3)co2)cc1.
What is the InChIKey of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide?
The InChIKey is MRQQKDGRUKDAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-27(2,3)20-7-4-18(5-8-20)13-30(14-19-6-11-23-24(12-19)34-17-33-23)15-25-29-22(16-32-25)26(31)28-21-9-10-21/h4-8,11-12,16,21H,9-10,13-15,17H2,1-3H3,(H,28,31).
What are the key properties of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide?
2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 4.80, 8 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]-N-cyclopropyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42830812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).