2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride

C16H21ClN2O4 — CID 20840061

IUPAC2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride
SMILESCOc1ccc(/C=C/C(=O)N2CCN(CC(=O)O)CC2)cc1.Cl
InChIInChI=1S/C16H20N2O4.ClH/c1-22-14-5-2-13(3-6-14)4-7-15(19)18-10-8-17(9-11-18)12-16(20)21;/h2-7H,8-12H2,1H3,(H,20,21);1H/b7-4+;
InChIKeyGPZHEOXPDNAMNI-KQGICBIGSA-N
MW340.81 g/mol
LogP1.36
Rot. Bonds5

About 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride

2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride (PubChem CID 20840061) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride
PubChem CID20840061
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride
SMILESCOc1ccc(/C=C/C(=O)N2CCN(CC(=O)O)CC2)cc1.Cl
InChIInChI=1S/C16H20N2O4.ClH/c1-22-14-5-2-13(3-6-14)4-7-15(19)18-10-8-17(9-11-18)12-16(20)21;/h2-7H,8-12H2,1H3,(H,20,21);1H/b7-4+;
InChIKeyGPZHEOXPDNAMNI-KQGICBIGSA-N
XLogP1.36
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.36
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

1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(Z)-3-(4-methoxyphenyl)-N-[2-[4-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92903724
3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 1008919
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31730051
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
(2E,4E)-5-(4-methoxyphenyl)-1-(4-propanoylpiperazin-1-yl)penta-2,4-dien-1-one
CID 139551801
(2E,4E)-5-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one
CID 139551866
N-(2-methoxyethyl)-2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 8541640
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetic acid
CID 119134967

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride (CID 20840061) is 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride is COc1ccc(/C=C/C(=O)N2CCN(CC(=O)O)CC2)cc1.Cl.
What is the InChIKey of 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride?
The InChIKey is GPZHEOXPDNAMNI-KQGICBIGSA-N. The full InChI is InChI=1S/C16H20N2O4.ClH/c1-22-14-5-2-13(3-6-14)4-7-15(19)18-10-8-17(9-11-18)12-16(20)21;/h2-7H,8-12H2,1H3,(H,20,21);1H/b7-4+;.
What are the key properties of 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride?
2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride has a molecular weight of 340.81 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 20840061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).