2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide

C23H25Cl2N3O2 — CID 46001264

IUPAC2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide
SMILESCCC(C)NC(=O)c1coc(CN(Cc2ccccc2)Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C23H25Cl2N3O2/c1-3-16(2)26-23(29)21-15-30-22(27-21)14-28(12-17-7-5-4-6-8-17)13-18-9-10-19(24)11-20(18)25/h4-11,15-16H,3,12-14H2,1-2H3,(H,26,29)
InChIKeyPGPMPVQHSWVMHW-UHFFFAOYSA-N
MW446.38 g/mol
LogP5.71
Rot. Bonds9

About 2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide

2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide (PubChem CID 46001264) has the molecular formula C23H25Cl2N3O2 and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide
PubChem CID46001264
Molecular FormulaC23H25Cl2N3O2
Molecular Weight446.38 g/mol
Exact Mass445.13
IUPAC Name2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide
SMILESCCC(C)NC(=O)c1coc(CN(Cc2ccccc2)Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C23H25Cl2N3O2/c1-3-16(2)26-23(29)21-15-30-22(27-21)14-28(12-17-7-5-4-6-8-17)13-18-9-10-19(24)11-20(18)25/h4-11,15-16H,3,12-14H2,1-2H3,(H,26,29)
InChIKeyPGPMPVQHSWVMHW-UHFFFAOYSA-N
XLogP5.71
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157044
2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide
CID 46001283
2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide
CID 93157238
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98436168
N-[(2R)-butan-2-yl]-2-[[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156801
2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93157232
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000191
2-[[(2,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158045
N-[(2R)-butan-2-yl]-2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156787
N-[(2R)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155436
2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158022
N-[(2S)-butan-2-yl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93097615

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide (CID 46001264) is 2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide is CCC(C)NC(=O)c1coc(CN(Cc2ccccc2)Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide?
The InChIKey is PGPMPVQHSWVMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2/c1-3-16(2)26-23(29)21-15-30-22(27-21)14-28(12-17-7-5-4-6-8-17)13-18-9-10-19(24)11-20(18)25/h4-11,15-16H,3,12-14H2,1-2H3,(H,26,29).
What are the key properties of 2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide?
2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide has a molecular weight of 446.38 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46001264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).