2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid

C15H21ClN2O4 — CID 83979245

IUPAC2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCNC(C)C2)c(Cl)c1OC
InChIInChI=1S/C15H21ClN2O4/c1-9-8-18(7-6-17-9)13(15(19)20)10-4-5-11(21-2)14(22-3)12(10)16/h4-5,9,13,17H,6-8H2,1-3H3,(H,19,20)
InChIKeyDYISOHLPSBKTEF-UHFFFAOYSA-N
MW328.80 g/mol
LogP1.78
Rot. Bonds5

About 2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid

2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid (PubChem CID 83979245) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
PubChem CID83979245
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Name2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCNC(C)C2)c(Cl)c1OC
InChIInChI=1S/C15H21ClN2O4/c1-9-8-18(7-6-17-9)13(15(19)20)10-4-5-11(21-2)14(22-3)12(10)16/h4-5,9,13,17H,6-8H2,1-3H3,(H,19,20)
InChIKeyDYISOHLPSBKTEF-UHFFFAOYSA-N
XLogP1.78
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-ethylpiperazin-1-yl)acetic acid
CID 83979248
2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid
CID 83979249
2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979858
2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83978415
2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid
CID 84747599
2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid
CID 83980090
2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83977931
2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979771
1-[(R)-(2-chloro-3,4-dimethoxyphenyl)-cyclopentylmethyl]piperazine
CID 171288017
2-(3-chloro-4-ethoxyphenyl)-N,N-dimethyl-2-(3-methylpiperazin-1-yl)acetamide
CID 83979862
2-(2,6-dimethylmorpholin-4-yl)-2-(2-methoxyphenyl)acetic acid
CID 84746481
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentyl]piperazine
CID 171308877

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid (CID 83979245) is 2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid is COc1ccc(C(C(=O)O)N2CCNC(C)C2)c(Cl)c1OC.
What is the InChIKey of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The InChIKey is DYISOHLPSBKTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4/c1-9-8-18(7-6-17-9)13(15(19)20)10-4-5-11(21-2)14(22-3)12(10)16/h4-5,9,13,17H,6-8H2,1-3H3,(H,19,20).
What are the key properties of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid has a molecular weight of 328.80 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 83979245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).