N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide

C20H30F2N2O4 — CID 55834171

IUPACN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide
SMILESCOc1cc(CN(C)C(=O)C(NC(=O)CC(C)C)C(C)C)ccc1OC(F)F
InChIInChI=1S/C20H30F2N2O4/c1-12(2)9-17(25)23-18(13(3)4)19(26)24(5)11-14-7-8-15(28-20(21)22)16(10-14)27-6/h7-8,10,12-13,18,20H,9,11H2,1-6H3,(H,23,25)
InChIKeyLLWNLYNLKYCWMC-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.44
Rot. Bonds10

About N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide (PubChem CID 55834171) has the molecular formula C20H30F2N2O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide
PubChem CID55834171
Molecular FormulaC20H30F2N2O4
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide
SMILESCOc1cc(CN(C)C(=O)C(NC(=O)CC(C)C)C(C)C)ccc1OC(F)F
InChIInChI=1S/C20H30F2N2O4/c1-12(2)9-17(25)23-18(13(3)4)19(26)24(5)11-14-7-8-15(28-20(21)22)16(10-14)27-6/h7-8,10,12-13,18,20H,9,11H2,1-6H3,(H,23,25)
InChIKeyLLWNLYNLKYCWMC-UHFFFAOYSA-N
XLogP3.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide with MolForge

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Related Compounds

1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea
CID 55505837
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
N-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 55619064
N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]-2-methylbutanamide
CID 55930131
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-hydroxy-N-methylbenzamide
CID 31153420
N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide
CID 42706037
2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanediamide
CID 60937652
(2S)-2-amino-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-3-phenylpropanamide
CID 119285861
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 55409823
(2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyloxolane-2-carboxamide
CID 94182088
N-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 43003342

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide?
The IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide (CID 55834171) is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide is COc1cc(CN(C)C(=O)C(NC(=O)CC(C)C)C(C)C)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide?
The InChIKey is LLWNLYNLKYCWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N2O4/c1-12(2)9-17(25)23-18(13(3)4)19(26)24(5)11-14-7-8-15(28-20(21)22)16(10-14)27-6/h7-8,10,12-13,18,20H,9,11H2,1-6H3,(H,23,25).
What are the key properties of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide?
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide has a molecular weight of 400.47 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide is sourced from PubChem (CID 55834171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).