2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide

C23H27ClN4O2 — CID 42829332

IUPAC2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
SMILESCN(C)CCNC(=O)c1coc(CN(Cc2ccccc2)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H27ClN4O2/c1-27(2)13-12-25-23(29)21-17-30-22(26-21)16-28(14-18-6-4-3-5-7-18)15-19-8-10-20(24)11-9-19/h3-11,17H,12-16H2,1-2H3,(H,25,29)
InChIKeyJPJIVTAFCNVEEM-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.82
Rot. Bonds10

About 2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide

2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 42829332) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID42829332
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
SMILESCN(C)CCNC(=O)c1coc(CN(Cc2ccccc2)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H27ClN4O2/c1-27(2)13-12-25-23(29)21-17-30-22(26-21)16-28(14-18-6-4-3-5-7-18)15-19-8-10-20(24)11-9-19/h3-11,17H,12-16H2,1-2H3,(H,25,29)
InChIKeyJPJIVTAFCNVEEM-UHFFFAOYSA-N
XLogP3.82
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42833142
2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42831924
2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 46149281
2-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 24712766
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833079
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 83283019
N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46002413
2-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833087
2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46001286
2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide
CID 46001283
2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42834853
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-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide (CID 42829332) is 2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide is CN(C)CCNC(=O)c1coc(CN(Cc2ccccc2)Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is JPJIVTAFCNVEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-27(2)13-12-25-23(29)21-17-30-22(26-21)16-28(14-18-6-4-3-5-7-18)15-19-8-10-20(24)11-9-19/h3-11,17H,12-16H2,1-2H3,(H,25,29).
What are the key properties of 2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide?
2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 426.95 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42829332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).