dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride

C21H29ClN2O5 — CID 66648946

IUPACdimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride
SMILESCOC(=O)/C(Cc1ccc(C(=O)N2CCNCC2)cc1)=C(\C(=O)OC)C(C)C.Cl
InChIInChI=1S/C21H28N2O5.ClH/c1-14(2)18(21(26)28-4)17(20(25)27-3)13-15-5-7-16(8-6-15)19(24)23-11-9-22-10-12-23;/h5-8,14,22H,9-13H2,1-4H3;1H/b18-17-;
InChIKeyDOIWKXNEUNQOLB-YBFBCAGJSA-N
MW424.93 g/mol
LogP1.99
Rot. Bonds6

About dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride

dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride (PubChem CID 66648946) has the molecular formula C21H29ClN2O5 and a molecular weight of 424.93 g/mol. Its IUPAC name is dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride.

Molecular Properties

Compound Namedimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride
PubChem CID66648946
Molecular FormulaC21H29ClN2O5
Molecular Weight424.93 g/mol
Exact Mass424.18
IUPAC Namedimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride
SMILESCOC(=O)/C(Cc1ccc(C(=O)N2CCNCC2)cc1)=C(\C(=O)OC)C(C)C.Cl
InChIInChI=1S/C21H28N2O5.ClH/c1-14(2)18(21(26)28-4)17(20(25)27-3)13-15-5-7-16(8-6-15)19(24)23-11-9-22-10-12-23;/h5-8,14,22H,9-13H2,1-4H3;1H/b18-17-;
InChIKeyDOIWKXNEUNQOLB-YBFBCAGJSA-N
XLogP1.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 51.99
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

carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride
CID 160789546
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
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
CID 66648691
CID 66648691
[4-(3-methoxypropoxy)phenyl]-piperazin-1-ylmethanone
CID 119401946
2-hydroxy-3-[[4-(piperazine-1-carbonyl)phenyl]methyl]-2-propan-2-ylbutanedioic acid
CID 142762038
2-[4-(2-methylpropyl)phenyl]-1-piperazin-1-ylethanone
CID 82132922
(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403609

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride?
The IUPAC name of dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride (CID 66648946) is dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride.
What is the SMILES notation for dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride?
The canonical SMILES for dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride is COC(=O)/C(Cc1ccc(C(=O)N2CCNCC2)cc1)=C(\C(=O)OC)C(C)C.Cl.
What is the InChIKey of dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride?
The InChIKey is DOIWKXNEUNQOLB-YBFBCAGJSA-N. The full InChI is InChI=1S/C21H28N2O5.ClH/c1-14(2)18(21(26)28-4)17(20(25)27-3)13-15-5-7-16(8-6-15)19(24)23-11-9-22-10-12-23;/h5-8,14,22H,9-13H2,1-4H3;1H/b18-17-;.
What are the key properties of dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride?
dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride has a molecular weight of 424.93 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride is sourced from PubChem (CID 66648946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).