[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate

C20H22F2N2O4 — CID 9081759

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C20H22F2N2O4/c1-23(2)16-9-7-14(8-10-16)12-24(3)18(25)13-27-19(26)15-5-4-6-17(11-15)28-20(21)22/h4-11,20H,12-13H2,1-3H3
InChIKeyPTAMIHGBTUFFSO-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.17
Rot. Bonds8

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate (PubChem CID 9081759) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
PubChem CID9081759
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C20H22F2N2O4/c1-23(2)16-9-7-14(8-10-16)12-24(3)18(25)13-27-19(26)15-5-4-6-17(11-15)28-20(21)22/h4-11,20H,12-13H2,1-3H3
InChIKeyPTAMIHGBTUFFSO-UHFFFAOYSA-N
XLogP3.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 18080610
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018372
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845193
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
CID 55505403
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 55365016
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346463
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314984
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 55315086
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 55391580
2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504869
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807876
N-[(3,4-dichlorophenyl)methyl]-3-(difluoromethoxy)-N-methylbenzamide
CID 112792497

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate (CID 9081759) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate is CN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The InChIKey is PTAMIHGBTUFFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-23(2)16-9-7-14(8-10-16)12-24(3)18(25)13-27-19(26)15-5-4-6-17(11-15)28-20(21)22/h4-11,20H,12-13H2,1-3H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate has a molecular weight of 392.40 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 9081759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).