2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid

C13H18N2O3 — CID 83977931

IUPAC2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
SMILESCC1CN(C(C(=O)O)c2cccc(O)c2)CCN1
InChIInChI=1S/C13H18N2O3/c1-9-8-15(6-5-14-9)12(13(17)18)10-3-2-4-11(16)7-10/h2-4,7,9,12,14,16H,5-6,8H2,1H3,(H,17,18)
InChIKeyZSNKVTBOOAQRHY-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.81
Rot. Bonds3

About 2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid

2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid (PubChem CID 83977931) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
PubChem CID83977931
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
SMILESCC1CN(C(C(=O)O)c2cccc(O)c2)CCN1
InChIInChI=1S/C13H18N2O3/c1-9-8-15(6-5-14-9)12(13(17)18)10-3-2-4-11(16)7-10/h2-4,7,9,12,14,16H,5-6,8H2,1H3,(H,17,18)
InChIKeyZSNKVTBOOAQRHY-UHFFFAOYSA-N
XLogP0.81
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979771
2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979683
2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 54890579
2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid
CID 83980090
2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979858
2-(2,4-dimethylpiperazin-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 83977943
2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83978415
2-(3-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)-2-piperazin-1-ylethanone
CID 83977975
methyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894645
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid
CID 84747211
3-[(R)-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenol
CID 56974492
(3R)-1-[(3-bromophenyl)-phenylmethyl]-3-methylpiperazine
CID 68931032

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid (CID 83977931) is 2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid is CC1CN(C(C(=O)O)c2cccc(O)c2)CCN1.
What is the InChIKey of 2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The InChIKey is ZSNKVTBOOAQRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-8-15(6-5-14-9)12(13(17)18)10-3-2-4-11(16)7-10/h2-4,7,9,12,14,16H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid has a molecular weight of 250.30 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 83977931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).