[1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate

C24H35N3O3 — CID 90806821

IUPAC[1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1(C(N)=O)CCC(CCN2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C24H35N3O3/c1-19(2)18-22(28)30-24(23(25)29)11-8-20(9-12-24)10-13-26-14-16-27(17-15-26)21-6-4-3-5-7-21/h3-7,18,20H,8-17H2,1-2H3,(H2,25,29)
InChIKeyLPJXDGFXDVYODZ-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.12
Rot. Bonds7

About [1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate

[1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate (PubChem CID 90806821) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate
PubChem CID90806821
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name[1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1(C(N)=O)CCC(CCN2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C24H35N3O3/c1-19(2)18-22(28)30-24(23(25)29)11-8-20(9-12-24)10-13-26-14-16-27(17-15-26)21-6-4-3-5-7-21/h3-7,18,20H,8-17H2,1-2H3,(H2,25,29)
InChIKeyLPJXDGFXDVYODZ-UHFFFAOYSA-N
XLogP3.12
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-carbamoyl-4-[2-[4-(3,4,5-trifluorophenyl)piperazin-1-yl]ethyl]cyclohexyl] cyclopent-3-ene-1-carboxylate
CID 91183725
4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexan-1-amine
CID 10684726
[1-carbamoyl-4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl] oxane-4-carboxylate
CID 123976300
[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-hydroxycyclohexane-1-carboxylate
CID 123388023
1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 161300230
1-[2-(1-phenylpiperidin-4-yl)ethyl]piperazine
CID 171069708
[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclohexanecarboxylate
CID 123821229
2-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide
CID 90939048
[1-carbamoyl-4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl] quinoline-4-carboxylate
CID 123298658
2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
CID 19602966
[1-phenyl-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281861
2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
CID 19602969

Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate?
The IUPAC name of [1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate (CID 90806821) is [1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate.
What is the SMILES notation for [1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate?
The canonical SMILES for [1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OC1(C(N)=O)CCC(CCN2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of [1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate?
The InChIKey is LPJXDGFXDVYODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-19(2)18-22(28)30-24(23(25)29)11-8-20(9-12-24)10-13-26-14-16-27(17-15-26)21-6-4-3-5-7-21/h3-7,18,20H,8-17H2,1-2H3,(H2,25,29).
What are the key properties of [1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate?
[1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate has a molecular weight of 413.56 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate is sourced from PubChem (CID 90806821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).