3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid

C16H24N2O3 — CID 65419472

IUPAC3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)N2CCN(C)CC2)cc1
InChIInChI=1S/C16H24N2O3/c1-3-21-14-6-4-13(5-7-14)15(12-16(19)20)18-10-8-17(2)9-11-18/h4-7,15H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyLDZVQHRQVUDOQN-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.85
Rot. Bonds6

About 3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid

3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid (PubChem CID 65419472) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
PubChem CID65419472
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)N2CCN(C)CC2)cc1
InChIInChI=1S/C16H24N2O3/c1-3-21-14-6-4-13(5-7-14)15(12-16(19)20)18-10-8-17(2)9-11-18/h4-7,15H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyLDZVQHRQVUDOQN-UHFFFAOYSA-N
XLogP1.85
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)amino]acetic acid
CID 82344814
3-(4-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 64527154
(3R)-3-(4-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 8022836
(1R,2S)-1-(4-ethoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-ol
CID 125480881
N-[1-(4-ethoxyphenyl)ethyl]-4-methylpiperazin-1-amine
CID 83009089
2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid
CID 83978656
N-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 112503867
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-2-phenoxyacetamide
CID 30630276
3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 82129783
(2S)-2-(4-ethoxyphenyl)-2-piperidin-1-ylacetic acid
CID 27378597
4-(4-ethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 82352342
4-ethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30577403

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid?
The IUPAC name of 3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid (CID 65419472) is 3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid is CCOc1ccc(C(CC(=O)O)N2CCN(C)CC2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid?
The InChIKey is LDZVQHRQVUDOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-21-14-6-4-13(5-7-14)15(12-16(19)20)18-10-8-17(2)9-11-18/h4-7,15H,3,8-12H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid?
3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 65419472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).