2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide

C30H31N3O4 — CID 93155586

IUPAC2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C)c(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)c1
InChIInChI=1S/C30H31N3O4/c1-20-9-10-21(2)25(13-20)16-33(15-23-11-12-27-28(14-23)37-19-36-27)17-29-32-26(18-35-29)30(34)31-22(3)24-7-5-4-6-8-24/h4-14,18,22H,15-17,19H2,1-3H3,(H,31,34)/t22-/m0/s1
InChIKeyHYUNIBZNDLRZNP-QFIPXVFZSA-N
MW497.60 g/mol
LogP5.71
Rot. Bonds9

About 2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide

2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide (PubChem CID 93155586) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
PubChem CID93155586
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C)c(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)c1
InChIInChI=1S/C30H31N3O4/c1-20-9-10-21(2)25(13-20)16-33(15-23-11-12-27-28(14-23)37-19-36-27)17-29-32-26(18-35-29)30(34)31-22(3)24-7-5-4-6-8-24/h4-14,18,22H,15-17,19H2,1-3H3,(H,31,34)/t22-/m0/s1
InChIKeyHYUNIBZNDLRZNP-QFIPXVFZSA-N
XLogP5.71
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(3-methylphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93156241
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-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98436168
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155594
2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158022
2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide
CID 93157238
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-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 83283019
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42832206
2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 42832115
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000191

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide (CID 93155586) is 2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide is Cc1ccc(C)c(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)c1.
What is the InChIKey of 2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is HYUNIBZNDLRZNP-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-20-9-10-21(2)25(13-20)16-33(15-23-11-12-27-28(14-23)37-19-36-27)17-29-32-26(18-35-29)30(34)31-22(3)24-7-5-4-6-8-24/h4-14,18,22H,15-17,19H2,1-3H3,(H,31,34)/t22-/m0/s1.
What are the key properties of 2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 5.71, 9 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-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93155586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).