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

C18H24N2O4 — CID 42666358

IUPACN-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide
SMILESCN(CC1CC(c2ccc3c(c2)OCO3)=NO1)C(=O)CC(C)(C)C
InChIInChI=1S/C18H24N2O4/c1-18(2,3)9-17(21)20(4)10-13-8-14(19-24-13)12-5-6-15-16(7-12)23-11-22-15/h5-7,13H,8-11H2,1-4H3
InChIKeyMBZGDDCBTPGQGT-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.80
Rot. Bonds4

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

N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide (PubChem CID 42666358) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide
PubChem CID42666358
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide
SMILESCN(CC1CC(c2ccc3c(c2)OCO3)=NO1)C(=O)CC(C)(C)C
InChIInChI=1S/C18H24N2O4/c1-18(2,3)9-17(21)20(4)10-13-8-14(19-24-13)12-5-6-15-16(7-12)23-11-22-15/h5-7,13H,8-11H2,1-4H3
InChIKeyMBZGDDCBTPGQGT-UHFFFAOYSA-N
XLogP2.80
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide
CID 42790129
N,3,3-trimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide
CID 42790316
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 42790080
1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea
CID 42790444
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-ethyl-2-methylpropanamide
CID 24715582
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 42790063
1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea
CID 93308098
N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide
CID 42816043
N-ethyl-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 42815934
N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 42669719
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-benzylcyclopentanecarboxamide
CID 42790060
3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea
CID 93143644

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide (CID 42666358) is N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide is CN(CC1CC(c2ccc3c(c2)OCO3)=NO1)C(=O)CC(C)(C)C.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide?
The InChIKey is MBZGDDCBTPGQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,3)9-17(21)20(4)10-13-8-14(19-24-13)12-5-6-15-16(7-12)23-11-22-15/h5-7,13H,8-11H2,1-4H3.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide?
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide has a molecular weight of 332.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 42666358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).