2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid

C20H31N3O3 — CID 166622015

IUPAC2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid
SMILESCc1cccc(C(C(=O)O)N2CCC(N3CCN(CCO)CC3)CC2)c1
InChIInChI=1S/C20H31N3O3/c1-16-3-2-4-17(15-16)19(20(25)26)23-7-5-18(6-8-23)22-11-9-21(10-12-22)13-14-24/h2-4,15,18-19,24H,5-14H2,1H3,(H,25,26)
InChIKeyMTGNJSGAJKYXKK-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.20
Rot. Bonds6

About 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid

2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid (PubChem CID 166622015) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid
PubChem CID166622015
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid
SMILESCc1cccc(C(C(=O)O)N2CCC(N3CCN(CCO)CC3)CC2)c1
InChIInChI=1S/C20H31N3O3/c1-16-3-2-4-17(15-16)19(20(25)26)23-7-5-18(6-8-23)22-11-9-21(10-12-22)13-14-24/h2-4,15,18-19,24H,5-14H2,1H3,(H,25,26)
InChIKeyMTGNJSGAJKYXKK-UHFFFAOYSA-N
XLogP1.20
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
CID 72923444
2-[4-[1-(2,2-diphenylethyl)piperidin-4-yl]piperazin-1-yl]ethanol
CID 131937979
4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
CID 122570435
(2R)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434622
(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434621
2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-methylphenyl)acetonitrile
CID 84757083
(2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 97201917
2-(4-fluorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetic acid
CID 82345138
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
2-(4-methylpiperidin-1-yl)-2-phenylacetic acid chloride
CID 53350421
(2S)-2-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxy-3-methylphenyl)acetic acid
CID 97203112
2-[4-[1-[(E)-2-phenylpent-2-enyl]piperidin-4-yl]piperazin-1-yl]ethanol
CID 131913538

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid?
The IUPAC name of 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid (CID 166622015) is 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid.
What is the SMILES notation for 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid?
The canonical SMILES for 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid is Cc1cccc(C(C(=O)O)N2CCC(N3CCN(CCO)CC3)CC2)c1.
What is the InChIKey of 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid?
The InChIKey is MTGNJSGAJKYXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-16-3-2-4-17(15-16)19(20(25)26)23-7-5-18(6-8-23)22-11-9-21(10-12-22)13-14-24/h2-4,15,18-19,24H,5-14H2,1H3,(H,25,26).
What are the key properties of 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid?
2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid has a molecular weight of 361.49 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid is sourced from PubChem (CID 166622015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).