carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride

C21H29ClN2O5 — CID 160789546

IUPACcarbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride
SMILESCOC(=O)/C(Cc1ccc(C(=O)N2CCNCC2)cc1)=C(\C)C(C)C.Cl.O=C=O
InChIInChI=1S/C20H28N2O3.CO2.ClH/c1-14(2)15(3)18(20(24)25-4)13-16-5-7-17(8-6-16)19(23)22-11-9-21-10-12-22;2-1-3;/h5-8,14,21H,9-13H2,1-4H3;;1H/b18-15+;;
InChIKeyFTGJSEZZGUSZTN-VZRGYXGKSA-N
MW424.93 g/mol
LogP2.26
Rot. Bonds5

About carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride

carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride (PubChem CID 160789546) has the molecular formula C21H29ClN2O5 and a molecular weight of 424.93 g/mol. Its IUPAC name is carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride.

Molecular Properties

Compound Namecarbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride
PubChem CID160789546
Molecular FormulaC21H29ClN2O5
Molecular Weight424.93 g/mol
Exact Mass424.18
IUPAC Namecarbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride
SMILESCOC(=O)/C(Cc1ccc(C(=O)N2CCNCC2)cc1)=C(\C)C(C)C.Cl.O=C=O
InChIInChI=1S/C20H28N2O3.CO2.ClH/c1-14(2)15(3)18(20(24)25-4)13-16-5-7-17(8-6-16)19(23)22-11-9-21-10-12-22;2-1-3;/h5-8,14,21H,9-13H2,1-4H3;;1H/b18-15+;;
InChIKeyFTGJSEZZGUSZTN-VZRGYXGKSA-N
XLogP2.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride
CID 66648946
dimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate
CID 66648444
4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid
CID 77169878
1-[4-(piperazine-1-carbonyl)phenyl]ethanone
CID 82510195
2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile
CID 82179229
methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate
CID 159801557
piperazin-1-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 39284007
1-[[4-(piperazine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione;hydrochloride
CID 119401688
[4-(3-methoxypropoxy)phenyl]-piperazin-1-ylmethanone
CID 119401946
(2-methylpyrimidin-5-yl)-piperazin-1-ylmethanone
CID 82507134
2-hydroxy-3-[[4-(piperazine-1-carbonyl)phenyl]methyl]-2-propan-2-ylbutanedioic acid
CID 142762038
(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403609

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride?
The IUPAC name of carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride (CID 160789546) is carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride.
What is the SMILES notation for carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride?
The canonical SMILES for carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride is COC(=O)/C(Cc1ccc(C(=O)N2CCNCC2)cc1)=C(\C)C(C)C.Cl.O=C=O.
What is the InChIKey of carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride?
The InChIKey is FTGJSEZZGUSZTN-VZRGYXGKSA-N. The full InChI is InChI=1S/C20H28N2O3.CO2.ClH/c1-14(2)15(3)18(20(24)25-4)13-16-5-7-17(8-6-16)19(23)22-11-9-21-10-12-22;2-1-3;/h5-8,14,21H,9-13H2,1-4H3;;1H/b18-15+;;.
What are the key properties of carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride?
carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride has a molecular weight of 424.93 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride is sourced from PubChem (CID 160789546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).