methyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate

C17H20FN3O2 — CID 99799344

IUPACmethyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate
SMILESCCN(C)c1ccc(CNc2ccc(C(=O)OC)cc2F)cn1
InChIInChI=1S/C17H20FN3O2/c1-4-21(2)16-8-5-12(11-20-16)10-19-15-7-6-13(9-14(15)18)17(22)23-3/h5-9,11,19H,4,10H2,1-3H3
InChIKeyNCYLPYIUVSKMHO-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.08
Rot. Bonds6

About methyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate

methyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate (PubChem CID 99799344) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate
PubChem CID99799344
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Namemethyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate
SMILESCCN(C)c1ccc(CNc2ccc(C(=O)OC)cc2F)cn1
InChIInChI=1S/C17H20FN3O2/c1-4-21(2)16-8-5-12(11-20-16)10-19-15-7-6-13(9-14(15)18)17(22)23-3/h5-9,11,19H,4,10H2,1-3H3
InChIKeyNCYLPYIUVSKMHO-UHFFFAOYSA-N
XLogP3.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate (CID 99799344) is methyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate is CCN(C)c1ccc(CNc2ccc(C(=O)OC)cc2F)cn1.
What is the InChIKey of methyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate?
The InChIKey is NCYLPYIUVSKMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-4-21(2)16-8-5-12(11-20-16)10-19-15-7-6-13(9-14(15)18)17(22)23-3/h5-9,11,19H,4,10H2,1-3H3.
What are the key properties of methyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate?
methyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate has a molecular weight of 317.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate is sourced from PubChem (CID 99799344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).