N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide

C16H20Cl2N2O2 — CID 42816043

IUPACN-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide
SMILESCC(C)CC(=O)N(C)CC1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C16H20Cl2N2O2/c1-10(2)6-16(21)20(3)9-12-8-15(19-22-12)11-4-5-13(17)14(18)7-11/h4-5,7,10,12H,6,8-9H2,1-3H3
InChIKeyVOHQPFQEQVLHIP-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.99
Rot. Bonds5

About N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide

N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide (PubChem CID 42816043) has the molecular formula C16H20Cl2N2O2 and a molecular weight of 343.25 g/mol. Its IUPAC name is N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide
PubChem CID42816043
Molecular FormulaC16H20Cl2N2O2
Molecular Weight343.25 g/mol
Exact Mass342.09
IUPAC NameN-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide
SMILESCC(C)CC(=O)N(C)CC1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C16H20Cl2N2O2/c1-10(2)6-16(21)20(3)9-12-8-15(19-22-12)11-4-5-13(17)14(18)7-11/h4-5,7,10,12H,6,8-9H2,1-3H3
InChIKeyVOHQPFQEQVLHIP-UHFFFAOYSA-N
XLogP3.99
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-propylpropanamide
CID 42815804
N-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide
CID 42815713
N-benzyl-N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxyacetamide
CID 42815768
1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea
CID 42669740
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide
CID 42666358
N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-methylpropanamide
CID 24715443
N-[(3-chlorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide
CID 93143714
N-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide
CID 42790129
(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 7259902
3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3158063
3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea
CID 93143644
(2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 98629401

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide?
The IUPAC name of N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide (CID 42816043) is N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide.
What is the SMILES notation for N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide?
The canonical SMILES for N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide is CC(C)CC(=O)N(C)CC1CC(c2ccc(Cl)c(Cl)c2)=NO1.
What is the InChIKey of N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide?
The InChIKey is VOHQPFQEQVLHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O2/c1-10(2)6-16(21)20(3)9-12-8-15(19-22-12)11-4-5-13(17)14(18)7-11/h4-5,7,10,12H,6,8-9H2,1-3H3.
What are the key properties of N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide?
N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide has a molecular weight of 343.25 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 42816043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).