(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid

C16H22N2O3 — CID 39102804

IUPAC(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCN1CCN(CCOc2ccccc2/C=C/C(=O)O)CC1
InChIInChI=1S/C16H22N2O3/c1-17-8-10-18(11-9-17)12-13-21-15-5-3-2-4-14(15)6-7-16(19)20/h2-7H,8-13H2,1H3,(H,19,20)/b7-6+
InChIKeyYDRLTQXIIDICEF-VOTSOKGWSA-N
MW290.36 g/mol
LogP1.41
Rot. Bonds6

About (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 39102804) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID39102804
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCN1CCN(CCOc2ccccc2/C=C/C(=O)O)CC1
InChIInChI=1S/C16H22N2O3/c1-17-8-10-18(11-9-17)12-13-21-15-5-3-2-4-14(15)6-7-16(19)20/h2-7H,8-13H2,1H3,(H,19,20)/b7-6+
InChIKeyYDRLTQXIIDICEF-VOTSOKGWSA-N
XLogP1.41
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid
CID 170863220
(E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102581
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one
CID 176732211
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
3-(2-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034106
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
(E)-3-[2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410475
(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 23381077
3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
CID 54269317

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid (CID 39102804) is (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid is CN1CCN(CCOc2ccccc2/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is YDRLTQXIIDICEF-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-17-8-10-18(11-9-17)12-13-21-15-5-3-2-4-14(15)6-7-16(19)20/h2-7H,8-13H2,1H3,(H,19,20)/b7-6+.
What are the key properties of (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 39102804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).