4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid

C18H24N2O3 — CID 77169878

IUPAC4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid
SMILESCC(C)C=C(Cc1ccc(C(=O)N2CCNCC2)cc1)C(=O)O
InChIInChI=1S/C18H24N2O3/c1-13(2)11-16(18(22)23)12-14-3-5-15(6-4-14)17(21)20-9-7-19-8-10-20/h3-6,11,13,19H,7-10,12H2,1-2H3,(H,22,23)
InChIKeyDXRVHTAYOLRABU-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.94
Rot. Bonds5

About 4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid

4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid (PubChem CID 77169878) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid.

Molecular Properties

Compound Name4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid
PubChem CID77169878
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid
SMILESCC(C)C=C(Cc1ccc(C(=O)N2CCNCC2)cc1)C(=O)O
InChIInChI=1S/C18H24N2O3/c1-13(2)11-16(18(22)23)12-14-3-5-15(6-4-14)17(21)20-9-7-19-8-10-20/h3-6,11,13,19H,7-10,12H2,1-2H3,(H,22,23)
InChIKeyDXRVHTAYOLRABU-UHFFFAOYSA-N
XLogP1.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(4-hydroxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 66804292
dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride
CID 66648946
1-[4-(piperazine-1-carbonyl)phenyl]ethanone
CID 82510195
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193
2-hydroxy-3-[[4-(piperazine-1-carbonyl)phenyl]methyl]-2-propan-2-ylbutanedioic acid
CID 142762038
carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride
CID 160789546
piperazin-1-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 39284007
2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile
CID 82179229
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
2-[4-(2-methylpropyl)phenyl]-1-piperazin-1-ylethanone
CID 82132922
1-[[4-(piperazine-1-carbonyl)phenyl]methyl]pyridin-4-one
CID 39146759
1-[[4-(piperazine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione;hydrochloride
CID 119401688

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid?
The IUPAC name of 4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid (CID 77169878) is 4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid.
What is the SMILES notation for 4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid?
The canonical SMILES for 4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid is CC(C)C=C(Cc1ccc(C(=O)N2CCNCC2)cc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid?
The InChIKey is DXRVHTAYOLRABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13(2)11-16(18(22)23)12-14-3-5-15(6-4-14)17(21)20-9-7-19-8-10-20/h3-6,11,13,19H,7-10,12H2,1-2H3,(H,22,23).
What are the key properties of 4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid?
4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid has a molecular weight of 316.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoic acid is sourced from PubChem (CID 77169878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).