2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide

C25H31N3O4 — CID 93156989

IUPAC2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2nc(C(=O)NC(C)C)co2)[C@@H](C)c2ccccc2)c(OC)c1
InChIInChI=1S/C25H31N3O4/c1-17(2)26-25(29)22-16-32-24(27-22)15-28(18(3)19-9-7-6-8-10-19)14-20-11-12-21(30-4)13-23(20)31-5/h6-13,16-18H,14-15H2,1-5H3,(H,26,29)/t18-/m0/s1
InChIKeyKPLVRWQKQVMRNN-SFHVURJKSA-N
MW437.54 g/mol
LogP4.59
Rot. Bonds10

About 2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide

2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide (PubChem CID 93156989) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
PubChem CID93156989
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2nc(C(=O)NC(C)C)co2)[C@@H](C)c2ccccc2)c(OC)c1
InChIInChI=1S/C25H31N3O4/c1-17(2)26-25(29)22-16-32-24(27-22)15-28(18(3)19-9-7-6-8-10-19)14-20-11-12-21(30-4)13-23(20)31-5/h6-13,16-18H,14-15H2,1-5H3,(H,26,29)/t18-/m0/s1
InChIKeyKPLVRWQKQVMRNN-SFHVURJKSA-N
XLogP4.59
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 46001082
N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833681
2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46001078
2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98627942
2-[[1-phenylethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 46002301
N-[(2R)-butan-2-yl]-2-[[[(2R)-butan-2-yl]-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 98627933
2-[[[(2R)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 93157924
N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5233208
2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 46146150
N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157192
2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42835150
N-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157044

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide (CID 93156989) is 2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide is COc1ccc(CN(Cc2nc(C(=O)NC(C)C)co2)[C@@H](C)c2ccccc2)c(OC)c1.
What is the InChIKey of 2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
The InChIKey is KPLVRWQKQVMRNN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-17(2)26-25(29)22-16-32-24(27-22)15-28(18(3)19-9-7-6-8-10-19)14-20-11-12-21(30-4)13-23(20)31-5/h6-13,16-18H,14-15H2,1-5H3,(H,26,29)/t18-/m0/s1.
What are the key properties of 2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93156989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).