[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate

C19H21F2N3O3 — CID 90789137

IUPAC[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate
SMILESCC1CNCCN1C(=O)OCc1c(F)cc(OCc2cccnc2)cc1F
InChIInChI=1S/C19H21F2N3O3/c1-13-9-23-5-6-24(13)19(25)27-12-16-17(20)7-15(8-18(16)21)26-11-14-3-2-4-22-10-14/h2-4,7-8,10,13,23H,5-6,9,11-12H2,1H3
InChIKeyQAPLABBCPZMMJM-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.87
Rot. Bonds5

About [2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate

[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate (PubChem CID 90789137) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is [2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate
PubChem CID90789137
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate
SMILESCC1CNCCN1C(=O)OCc1c(F)cc(OCc2cccnc2)cc1F
InChIInChI=1S/C19H21F2N3O3/c1-13-9-23-5-6-24(13)19(25)27-12-16-17(20)7-15(8-18(16)21)26-11-14-3-2-4-22-10-14/h2-4,7-8,10,13,23H,5-6,9,11-12H2,1H3
InChIKeyQAPLABBCPZMMJM-UHFFFAOYSA-N
XLogP2.87
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

but-2-enedioic acid;[2,6-difluoro-4-(thiophen-2-ylmethoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate
CID 69187601
1-(2-methylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 81478715
2-[2-(2-methylpiperazin-1-yl)-2-oxoethoxy]-N-(pyridin-3-ylmethyl)acetamide
CID 119470768
(2S)-1-[(2R)-2-methylpiperazin-1-yl]-2-pyridin-3-yloxypropan-1-one
CID 124570770
[2,6-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate
CID 69141410
(2,6-difluoro-3-methoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69144074
(4-amino-2-methylpiperidin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 122149100
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124691848
2-(3-fluoro-4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731152
2-(3-fluorophenyl)-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 120756562
1-[(2R)-2-(4-methoxyphenyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 124958227
ethyl 2-methylpiperazine-1-carboxylate;hydrochloride
CID 118918526

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate?
The IUPAC name of [2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate (CID 90789137) is [2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate.
What is the SMILES notation for [2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate?
The canonical SMILES for [2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate is CC1CNCCN1C(=O)OCc1c(F)cc(OCc2cccnc2)cc1F.
What is the InChIKey of [2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate?
The InChIKey is QAPLABBCPZMMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c1-13-9-23-5-6-24(13)19(25)27-12-16-17(20)7-15(8-18(16)21)26-11-14-3-2-4-22-10-14/h2-4,7-8,10,13,23H,5-6,9,11-12H2,1H3.
What are the key properties of [2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate?
[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate has a molecular weight of 377.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90789137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).