tert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate

C19H29ClN2O3 — CID 86631065

IUPACtert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate
SMILESCC1NCCN(Cc2cc(Cl)ccc2OCC(=O)OC(C)(C)C)C1C
InChIInChI=1S/C19H29ClN2O3/c1-13-14(2)22(9-8-21-13)11-15-10-16(20)6-7-17(15)24-12-18(23)25-19(3,4)5/h6-7,10,13-14,21H,8-9,11-12H2,1-5H3
InChIKeyRYAVLCUZAONCET-UHFFFAOYSA-N
MW368.91 g/mol
LogP3.24
Rot. Bonds5

About tert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate

tert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate (PubChem CID 86631065) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate
PubChem CID86631065
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Nametert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate
SMILESCC1NCCN(Cc2cc(Cl)ccc2OCC(=O)OC(C)(C)C)C1C
InChIInChI=1S/C19H29ClN2O3/c1-13-14(2)22(9-8-21-13)11-15-10-16(20)6-7-17(15)24-12-18(23)25-19(3,4)5/h6-7,10,13-14,21H,8-9,11-12H2,1-5H3
InChIKeyRYAVLCUZAONCET-UHFFFAOYSA-N
XLogP3.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171625197
tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
CID 115537654
2-[4-chloro-2-[[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 77096165
tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466
tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate
CID 86609213
tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 171625154
tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate
CID 70866295
tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate
CID 70673254
tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate
CID 177027688
tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate
CID 58521976

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate (CID 86631065) is tert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate is CC1NCCN(Cc2cc(Cl)ccc2OCC(=O)OC(C)(C)C)C1C.
What is the InChIKey of tert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate?
The InChIKey is RYAVLCUZAONCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O3/c1-13-14(2)22(9-8-21-13)11-15-10-16(20)6-7-17(15)24-12-18(23)25-19(3,4)5/h6-7,10,13-14,21H,8-9,11-12H2,1-5H3.
What are the key properties of tert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate?
tert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate has a molecular weight of 368.91 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate is sourced from PubChem (CID 86631065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).