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

C29H31N3O3 — CID 98627942

IUPAC2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccccc1CN(Cc1nc(C(=O)N[C@H](C)c2ccccc2)co1)[C@H](C)c1ccccc1
InChIInChI=1S/C29H31N3O3/c1-21(23-12-6-4-7-13-23)30-29(33)26-20-35-28(31-26)19-32(22(2)24-14-8-5-9-15-24)18-25-16-10-11-17-27(25)34-3/h4-17,20-22H,18-19H2,1-3H3,(H,30,33)/t21-,22-/m1/s1
InChIKeyMHHJJZPNVYISTA-FGZHOGPDSA-N
MW469.59 g/mol
LogP5.94
Rot. Bonds10

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

2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide (PubChem CID 98627942) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
PubChem CID98627942
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccccc1CN(Cc1nc(C(=O)N[C@H](C)c2ccccc2)co1)[C@H](C)c1ccccc1
InChIInChI=1S/C29H31N3O3/c1-21(23-12-6-4-7-13-23)30-29(33)26-20-35-28(31-26)19-32(22(2)24-14-8-5-9-15-24)18-25-16-10-11-17-27(25)34-3/h4-17,20-22H,18-19H2,1-3H3,(H,30,33)/t21-,22-/m1/s1
InChIKeyMHHJJZPNVYISTA-FGZHOGPDSA-N
XLogP5.94
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 93156989
2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42835150
2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 46146150
N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 46001082
2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 93158077
2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 46002526
2-[[1-phenylethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 46002301
2-[[butan-2-yl-[(2-methoxyphenyl)methyl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 42835126
N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833681
N-ethyl-2-[[(2-methylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157163
2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833696
2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833690

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide (CID 98627942) is 2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide is COc1ccccc1CN(Cc1nc(C(=O)N[C@H](C)c2ccccc2)co1)[C@H](C)c1ccccc1.
What is the InChIKey of 2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is MHHJJZPNVYISTA-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-21(23-12-6-4-7-13-23)30-29(33)26-20-35-28(31-26)19-32(22(2)24-14-8-5-9-15-24)18-25-16-10-11-17-27(25)34-3/h4-17,20-22H,18-19H2,1-3H3,(H,30,33)/t21-,22-/m1/s1.
What are the key properties of 2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 98627942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).