[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate

C17H26N2O3 — CID 937223

IUPAC[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)O[C@@H](C)CN2CCN(C)CC2)c1
InChIInChI=1S/C17H26N2O3/c1-14-5-4-6-16(11-14)21-13-17(20)22-15(2)12-19-9-7-18(3)8-10-19/h4-6,11,15H,7-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyUZUNAJOHNHFZCJ-HNNXBMFYSA-N
MW306.41 g/mol
LogP1.55
Rot. Bonds6

About [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate

[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate (PubChem CID 937223) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate
PubChem CID937223
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)O[C@@H](C)CN2CCN(C)CC2)c1
InChIInChI=1S/C17H26N2O3/c1-14-5-4-6-16(11-14)21-13-17(20)22-15(2)12-19-9-7-18(3)8-10-19/h4-6,11,15H,7-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyUZUNAJOHNHFZCJ-HNNXBMFYSA-N
XLogP1.55
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate
CID 3521789
2-(3-methylphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 108743731
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
2-(3-methylphenoxy)-N-(1-methylpiperidin-4-yl)acetamide
CID 47114454
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate
CID 3152962
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8910633
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 2594631
1-morpholin-4-ylpropan-2-yl 2-(4-fluorophenoxy)acetate
CID 649208
1-(3-methylphenoxy)butan-2-one
CID 19100291
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate?
The IUPAC name of [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate (CID 937223) is [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)O[C@@H](C)CN2CCN(C)CC2)c1.
What is the InChIKey of [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate?
The InChIKey is UZUNAJOHNHFZCJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-14-5-4-6-16(11-14)21-13-17(20)22-15(2)12-19-9-7-18(3)8-10-19/h4-6,11,15H,7-10,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate?
[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate has a molecular weight of 306.41 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 937223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).