2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid

C18H27N3O3 — CID 77089620

IUPAC2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
SMILESCN1CCN(C2CCN(Cc3ccccc3OCC(=O)O)C2)CC1
InChIInChI=1S/C18H27N3O3/c1-19-8-10-21(11-9-19)16-6-7-20(13-16)12-15-4-2-3-5-17(15)24-14-18(22)23/h2-5,16H,6-14H2,1H3,(H,22,23)
InChIKeyXLEPCTLERRDOCU-UHFFFAOYSA-N
MW333.43 g/mol
LogP0.97
Rot. Bonds6

About 2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid

2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 77089620) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID77089620
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
SMILESCN1CCN(C2CCN(Cc3ccccc3OCC(=O)O)C2)CC1
InChIInChI=1S/C18H27N3O3/c1-19-8-10-21(11-9-19)16-6-7-20(13-16)12-15-4-2-3-5-17(15)24-14-18(22)23/h2-5,16H,6-14H2,1H3,(H,22,23)
InChIKeyXLEPCTLERRDOCU-UHFFFAOYSA-N
XLogP0.97
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenoxy]acetic acid
CID 56718402
2-[4-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77080885
2-[2-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 56915846
N-(cyclopropylmethyl)-2-[2-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetamide;hydrochloride
CID 120967808
(9aR)-8-methyl-2-[[2-(2-phenylethoxy)phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 124758671
2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930028
2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid
CID 99946154
2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid
CID 124985735
N,N-dimethyl-3-[2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenoxy]propan-1-amine
CID 77081544
2-[2-[[2-(2-methyltetrazol-5-yl)morpholin-4-yl]methyl]phenoxy]acetic acid
CID 157017908
2-[2-[[(3R)-3-[6-methyl-4-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125003897
2-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 77088349

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid (CID 77089620) is 2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid is CN1CCN(C2CCN(Cc3ccccc3OCC(=O)O)C2)CC1.
What is the InChIKey of 2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is XLEPCTLERRDOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-19-8-10-21(11-9-19)16-6-7-20(13-16)12-15-4-2-3-5-17(15)24-14-18(22)23/h2-5,16H,6-14H2,1H3,(H,22,23).
What are the key properties of 2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?
2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 333.43 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 77089620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).