ethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate

C21H24F2N2O4 — CID 55916657

IUPACethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)CC(=O)NCc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C21H24F2N2O4/c1-3-25(17-7-5-6-16(12-17)20(27)28-4-2)14-19(26)24-13-15-8-10-18(11-9-15)29-21(22)23/h5-12,21H,3-4,13-14H2,1-2H3,(H,24,26)
InChIKeyMMBMZCJSOWKMQT-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.61
Rot. Bonds10

About ethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate

ethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate (PubChem CID 55916657) has the molecular formula C21H24F2N2O4 and a molecular weight of 406.43 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate
PubChem CID55916657
Molecular FormulaC21H24F2N2O4
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC Nameethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)CC(=O)NCc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C21H24F2N2O4/c1-3-25(17-7-5-6-16(12-17)20(27)28-4-2)14-19(26)24-13-15-8-10-18(11-9-15)29-21(22)23/h5-12,21H,3-4,13-14H2,1-2H3,(H,24,26)
InChIKeyMMBMZCJSOWKMQT-UHFFFAOYSA-N
XLogP3.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[ethyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]benzoate
CID 47064513
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512730
ethyl 3-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 31420731
ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate
CID 55916659
2-[4-(difluoromethoxy)phenyl]-N-[(3-methylphenyl)methyl]acetamide
CID 33280716
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3-methylphenoxy)acetamide
CID 42007165
2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119271340
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 38402714
ethyl 3-[bis(2-hydroxypropyl)amino]benzoate
CID 101317489
2-(N-[2-(dimethylamino)-2-oxoethyl]anilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 125419031
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 9019272
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate?
The IUPAC name of ethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate (CID 55916657) is ethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate?
The canonical SMILES for ethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate is CCOC(=O)c1cccc(N(CC)CC(=O)NCc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of ethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate?
The InChIKey is MMBMZCJSOWKMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O4/c1-3-25(17-7-5-6-16(12-17)20(27)28-4-2)14-19(26)24-13-15-8-10-18(11-9-15)29-21(22)23/h5-12,21H,3-4,13-14H2,1-2H3,(H,24,26).
What are the key properties of ethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate?
ethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate has a molecular weight of 406.43 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-ethylamino]benzoate is sourced from PubChem (CID 55916657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).