2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid

C18H26N2O3 — CID 46986932

IUPAC2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid
SMILESC=CCN1CCN(C(C(=O)O)c2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C18H26N2O3/c1-4-9-19-10-12-20(13-11-19)17(18(21)22)15-5-7-16(8-6-15)23-14(2)3/h4-8,14,17H,1,9-13H2,2-3H3,(H,21,22)
InChIKeyZDHQEUYPGDNTNU-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.40
Rot. Bonds7

About 2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid

2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid (PubChem CID 46986932) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid
PubChem CID46986932
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid
SMILESC=CCN1CCN(C(C(=O)O)c2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C18H26N2O3/c1-4-9-19-10-12-20(13-11-19)17(18(21)22)15-5-7-16(8-6-15)23-14(2)3/h4-8,14,17H,1,9-13H2,2-3H3,(H,21,22)
InChIKeyZDHQEUYPGDNTNU-UHFFFAOYSA-N
XLogP2.40
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 118238777
2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 46984519
2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid
CID 60994101
(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylacetic acid
CID 40787042
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
2-[4-[carboxy-(4-thiocyanatophenyl)methyl]-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]-2-(4-thiocyanatophenyl)acetic acid
CID 144552854
(2S)-2-(4-ethoxyphenyl)-2-morpholin-4-ylacetic acid
CID 27378601
2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid
CID 83978656
2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 59570503
2-piperidin-1-yl-2-(4-propoxyphenyl)acetic acid
CID 62496811
3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid
CID 135118356
2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid
CID 84751162

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid (CID 46986932) is 2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid is C=CCN1CCN(C(C(=O)O)c2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of 2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid?
The InChIKey is ZDHQEUYPGDNTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-4-9-19-10-12-20(13-11-19)17(18(21)22)15-5-7-16(8-6-15)23-14(2)3/h4-8,14,17H,1,9-13H2,2-3H3,(H,21,22).
What are the key properties of 2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid?
2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid has a molecular weight of 318.42 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 46986932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).