1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid

C14H21ClN2O5S — CID 5478301

IUPAC1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid
SMILESCOc1ccccc1N1CCN(C/C=C/Cl)CC1.O=S(=O)(O)O
InChIInChI=1S/C14H19ClN2O.H2O4S/c1-18-14-6-3-2-5-13(14)17-11-9-16(10-12-17)8-4-7-15;1-5(2,3)4/h2-7H,8-12H2,1H3;(H2,1,2,3,4)/b7-4+;
InChIKeyXUIXBYFENGGXAU-KQGICBIGSA-N
MW364.85 g/mol
LogP1.92
Rot. Bonds4

About 1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid

1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid (PubChem CID 5478301) has the molecular formula C14H21ClN2O5S and a molecular weight of 364.85 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid
PubChem CID5478301
Molecular FormulaC14H21ClN2O5S
Molecular Weight364.85 g/mol
Exact Mass364.09
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid
SMILESCOc1ccccc1N1CCN(C/C=C/Cl)CC1.O=S(=O)(O)O
InChIInChI=1S/C14H19ClN2O.H2O4S/c1-18-14-6-3-2-5-13(14)17-11-9-16(10-12-17)8-4-7-15;1-5(2,3)4/h2-7H,8-12H2,1H3;(H2,1,2,3,4)/b7-4+;
InChIKeyXUIXBYFENGGXAU-KQGICBIGSA-N
XLogP1.92
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4122027
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
1-[2-(benzenesulfonyl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 31338508
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
1-[2-(4-chlorophenyl)sulfonylethyl]-4-(2-methoxyphenyl)piperazine
CID 36839234
4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide
CID 51354279
(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid
CID 18954705
1-(cyclopropylmethyl)-4-(2-methoxyphenyl)piperazine
CID 13035986
1-(2-methoxyphenyl)-4-[(E)-prop-1-enyl]sulfonylpiperazine
CID 167833255
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 92987474

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid (CID 5478301) is 1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid is COc1ccccc1N1CCN(C/C=C/Cl)CC1.O=S(=O)(O)O.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid?
The InChIKey is XUIXBYFENGGXAU-KQGICBIGSA-N. The full InChI is InChI=1S/C14H19ClN2O.H2O4S/c1-18-14-6-3-2-5-13(14)17-11-9-16(10-12-17)8-4-7-15;1-5(2,3)4/h2-7H,8-12H2,1H3;(H2,1,2,3,4)/b7-4+;.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid?
1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid has a molecular weight of 364.85 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-4-(2-methoxyphenyl)piperazine;sulfuric acid is sourced from PubChem (CID 5478301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).