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

C16H23ClN2O3 — CID 83979811

IUPAC2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
SMILESCCCOc1ccc(C(C(=O)O)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-3-10-22-14-5-4-12(11-13(14)17)15(16(20)21)19-8-6-18(2)7-9-19/h4-5,11,15H,3,6-10H2,1-2H3,(H,20,21)
InChIKeyVBNDELRKJUNIAW-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.50
Rot. Bonds6

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

2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid (PubChem CID 83979811) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
PubChem CID83979811
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
SMILESCCCOc1ccc(C(C(=O)O)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-3-10-22-14-5-4-12(11-13(14)17)15(16(20)21)19-8-6-18(2)7-9-19/h4-5,11,15H,3,6-10H2,1-2H3,(H,20,21)
InChIKeyVBNDELRKJUNIAW-UHFFFAOYSA-N
XLogP2.50
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 112540416
2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid
CID 83978656
2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979858
2-piperidin-1-yl-2-(4-propoxyphenyl)acetic acid
CID 62496811
2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid
CID 65026467
2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72870554
2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 59570496
2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile
CID 83979815
2-chloro-2-(3-chloro-4-ethoxyphenyl)acetic acid
CID 82296775
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896689
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896685
2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 59570503

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid (CID 83979811) is 2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid is CCCOc1ccc(C(C(=O)O)N2CCN(C)CC2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid?
The InChIKey is VBNDELRKJUNIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-3-10-22-14-5-4-12(11-13(14)17)15(16(20)21)19-8-6-18(2)7-9-19/h4-5,11,15H,3,6-10H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid?
2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid has a molecular weight of 326.82 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 83979811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).