2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid

C20H31N3O2 — CID 72923444

IUPAC2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
SMILESCCc1cccc(C(C(=O)O)N2CCN(C3CCN(C)CC3)CC2)c1
InChIInChI=1S/C20H31N3O2/c1-3-16-5-4-6-17(15-16)19(20(24)25)23-13-11-22(12-14-23)18-7-9-21(2)10-8-18/h4-6,15,18-19H,3,7-14H2,1-2H3,(H,24,25)
InChIKeyOOVHLEHIUYXZGB-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.09
Rot. Bonds5

About 2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid

2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid (PubChem CID 72923444) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
PubChem CID72923444
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
SMILESCCc1cccc(C(C(=O)O)N2CCN(C3CCN(C)CC3)CC2)c1
InChIInChI=1S/C20H31N3O2/c1-3-16-5-4-6-17(15-16)19(20(24)25)23-13-11-22(12-14-23)18-7-9-21(2)10-8-18/h4-6,15,18-19H,3,7-14H2,1-2H3,(H,24,25)
InChIKeyOOVHLEHIUYXZGB-UHFFFAOYSA-N
XLogP2.09
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid
CID 97207481
2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid
CID 166622015
(2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 97201917
(2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
CID 97201464
N-benzyl-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 110874461
(2S)-2-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxy-3-methylphenyl)acetic acid
CID 97203112
2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetic acid
CID 72934020
2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid
CID 117408077
2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 79980662
2-(4-benzylpiperidin-1-yl)-2-phenylacetic acid;hydrochloride
CID 118798723
2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 83979811
2-(4-methylpiperidin-1-yl)-2-phenylacetic acid chloride
CID 53350421

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid (CID 72923444) is 2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid is CCc1cccc(C(C(=O)O)N2CCN(C3CCN(C)CC3)CC2)c1.
What is the InChIKey of 2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid?
The InChIKey is OOVHLEHIUYXZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-3-16-5-4-6-17(15-16)19(20(24)25)23-13-11-22(12-14-23)18-7-9-21(2)10-8-18/h4-6,15,18-19H,3,7-14H2,1-2H3,(H,24,25).
What are the key properties of 2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid?
2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid has a molecular weight of 345.49 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 72923444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).