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

C15H21ClN2O3 — CID 83979858

IUPAC2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
SMILESCCOc1ccc(C(C(=O)O)N2CCNC(C)C2)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-3-21-13-5-4-11(8-12(13)16)14(15(19)20)18-7-6-17-10(2)9-18/h4-5,8,10,14,17H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeySKQWZIGJFDEOLX-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.16
Rot. Bonds5

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

2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid (PubChem CID 83979858) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
PubChem CID83979858
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
SMILESCCOc1ccc(C(C(=O)O)N2CCNC(C)C2)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-3-21-13-5-4-11(8-12(13)16)14(15(19)20)18-7-6-17-10(2)9-18/h4-5,8,10,14,17H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeySKQWZIGJFDEOLX-UHFFFAOYSA-N
XLogP2.16
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-ethoxyphenyl)-N,N-dimethyl-2-(3-methylpiperazin-1-yl)acetamide
CID 83979862
2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979683
2-(3,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid
CID 83979590
2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979245
2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83977931
2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979771
2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 83979811
2-chloro-2-(3-chloro-4-ethoxyphenyl)acetic acid
CID 82296775
2-(4-ethoxy-3-methoxyphenyl)-2-(3-methylpiperazin-1-yl)ethanol
CID 83979284
2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid
CID 65026467
2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83978415
2-(4-butoxy-3-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)ethanol
CID 83979609

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid (CID 83979858) is 2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid is CCOc1ccc(C(C(=O)O)N2CCNC(C)C2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The InChIKey is SKQWZIGJFDEOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-3-21-13-5-4-11(8-12(13)16)14(15(19)20)18-7-6-17-10(2)9-18/h4-5,8,10,14,17H,3,6-7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid has a molecular weight of 312.80 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 83979858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).