ethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate

C23H24F2N2O3 — CID 18285690

IUPACethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN(C)Cc2ccc(OC(F)F)cc2)nc2ccccc2c1C
InChIInChI=1S/C23H24F2N2O3/c1-4-29-22(28)21-15(2)18-7-5-6-8-19(18)26-20(21)14-27(3)13-16-9-11-17(12-10-16)30-23(24)25/h5-12,23H,4,13-14H2,1-3H3
InChIKeyCMVAZXCAXKBLOQ-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.95
Rot. Bonds8

About ethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate

ethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate (PubChem CID 18285690) has the molecular formula C23H24F2N2O3 and a molecular weight of 414.45 g/mol. Its IUPAC name is ethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate
PubChem CID18285690
Molecular FormulaC23H24F2N2O3
Molecular Weight414.45 g/mol
Exact Mass414.18
IUPAC Nameethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN(C)Cc2ccc(OC(F)F)cc2)nc2ccccc2c1C
InChIInChI=1S/C23H24F2N2O3/c1-4-29-22(28)21-15(2)18-7-5-6-8-19(18)26-20(21)14-27(3)13-16-9-11-17(12-10-16)30-23(24)25/h5-12,23H,4,13-14H2,1-3H3
InChIKeyCMVAZXCAXKBLOQ-UHFFFAOYSA-N
XLogP4.95
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate (CID 18285690) is ethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(CN(C)Cc2ccc(OC(F)F)cc2)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate?
The InChIKey is CMVAZXCAXKBLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O3/c1-4-29-22(28)21-15(2)18-7-5-6-8-19(18)26-20(21)14-27(3)13-16-9-11-17(12-10-16)30-23(24)25/h5-12,23H,4,13-14H2,1-3H3.
What are the key properties of ethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 18285690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).