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

C24H27Cl2N3O2 — CID 46002516

IUPAC2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)c1coc(CN(Cc2ccc(Cl)c(Cl)c2)C(C)c2ccccc2)n1
InChIInChI=1S/C24H27Cl2N3O2/c1-16(2)12-27-24(30)22-15-31-23(28-22)14-29(17(3)19-7-5-4-6-8-19)13-18-9-10-20(25)21(26)11-18/h4-11,15-17H,12-14H2,1-3H3,(H,27,30)
InChIKeyCAPRYIGBMXDPOJ-UHFFFAOYSA-N
MW460.41 g/mol
LogP6.13
Rot. Bonds9

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

2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide (PubChem CID 46002516) has the molecular formula C24H27Cl2N3O2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
PubChem CID46002516
Molecular FormulaC24H27Cl2N3O2
Molecular Weight460.41 g/mol
Exact Mass459.15
IUPAC Name2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)c1coc(CN(Cc2ccc(Cl)c(Cl)c2)C(C)c2ccccc2)n1
InChIInChI=1S/C24H27Cl2N3O2/c1-16(2)12-27-24(30)22-15-31-23(28-22)14-29(17(3)19-7-5-4-6-8-19)13-18-9-10-20(25)21(26)11-18/h4-11,15-17H,12-14H2,1-3H3,(H,27,30)
InChIKeyCAPRYIGBMXDPOJ-UHFFFAOYSA-N
XLogP6.13
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 46149281
2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 42831314
2-[[(3,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93158069
2-[[(3,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 129423495
2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46002523
2-[[furan-2-ylmethyl(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 42833665
N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157136
N-ethyl-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157141
2-[[1-phenylethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833708
N-(2-morpholin-4-ylethyl)-2-[[1-phenylethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833709
N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 42829373
N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156712

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide (CID 46002516) is 2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide is CC(C)CNC(=O)c1coc(CN(Cc2ccc(Cl)c(Cl)c2)C(C)c2ccccc2)n1.
What is the InChIKey of 2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The InChIKey is CAPRYIGBMXDPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2/c1-16(2)12-27-24(30)22-15-31-23(28-22)14-29(17(3)19-7-5-4-6-8-19)13-18-9-10-20(25)21(26)11-18/h4-11,15-17H,12-14H2,1-3H3,(H,27,30).
What are the key properties of 2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide has a molecular weight of 460.41 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46002516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).