2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide

C29H31N3O3 — CID 42833530

IUPAC2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
SMILESCCOc1ccc(CN(Cc2ccccc2)Cc2nc(C(=O)NC(C)c3ccccc3)co2)cc1
InChIInChI=1S/C29H31N3O3/c1-3-34-26-16-14-24(15-17-26)19-32(18-23-10-6-4-7-11-23)20-28-31-27(21-35-28)29(33)30-22(2)25-12-8-5-9-13-25/h4-17,21-22H,3,18-20H2,1-2H3,(H,30,33)
InChIKeyUZTOKMRTHDRIDG-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.77
Rot. Bonds11

About 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide

2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42833530) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
PubChem CID42833530
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
SMILESCCOc1ccc(CN(Cc2ccccc2)Cc2nc(C(=O)NC(C)c3ccccc3)co2)cc1
InChIInChI=1S/C29H31N3O3/c1-3-34-26-16-14-24(15-17-26)19-32(18-23-10-6-4-7-11-23)20-28-31-27(21-35-28)29(33)30-22(2)25-12-8-5-9-13-25/h4-17,21-22H,3,18-20H2,1-2H3,(H,30,33)
InChIKeyUZTOKMRTHDRIDG-UHFFFAOYSA-N
XLogP5.77
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158022
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000191
2-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155582
2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide
CID 46001283
2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000284
2-[[1,3-benzodioxol-5-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93156241
2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000249
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98401339
N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 129423450
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42831475
2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46147461
2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155586

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide (CID 42833530) is 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide is CCOc1ccc(CN(Cc2ccccc2)Cc2nc(C(=O)NC(C)c3ccccc3)co2)cc1.
What is the InChIKey of 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is UZTOKMRTHDRIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-3-34-26-16-14-24(15-17-26)19-32(18-23-10-6-4-7-11-23)20-28-31-27(21-35-28)29(33)30-22(2)25-12-8-5-9-13-25/h4-17,21-22H,3,18-20H2,1-2H3,(H,30,33).
What are the key properties of 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42833530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).