[5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene

C27H40N2O3 — CID 170716345

IUPAC[5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene
SMILESC=CC.CCc1cc(O)c(C2C=C(C)CCC2)c(OC(=O)CN2CCN(C3CC3)CC2)c1
InChIInChI=1S/C24H34N2O3.C3H6/c1-3-18-14-21(27)24(19-6-4-5-17(2)13-19)22(15-18)29-23(28)16-25-9-11-26(12-10-25)20-7-8-20;1-3-2/h13-15,19-20,27H,3-12,16H2,1-2H3;3H,1H2,2H3
InChIKeyYBGCYIWVPZQJFK-UHFFFAOYSA-N
MW440.63 g/mol
LogP5.05
Rot. Bonds6

About [5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene

[5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene (PubChem CID 170716345) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is [5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene.

Molecular Properties

Compound Name[5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene
PubChem CID170716345
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name[5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene
SMILESC=CC.CCc1cc(O)c(C2C=C(C)CCC2)c(OC(=O)CN2CCN(C3CC3)CC2)c1
InChIInChI=1S/C24H34N2O3.C3H6/c1-3-18-14-21(27)24(19-6-4-5-17(2)13-19)22(15-18)29-23(28)16-25-9-11-26(12-10-25)20-7-8-20;1-3-2/h13-15,19-20,27H,3-12,16H2,1-2H3;3H,1H2,2H3
InChIKeyYBGCYIWVPZQJFK-UHFFFAOYSA-N
XLogP5.05
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene?
The IUPAC name of [5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene (CID 170716345) is [5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene.
What is the SMILES notation for [5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene?
The canonical SMILES for [5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene is C=CC.CCc1cc(O)c(C2C=C(C)CCC2)c(OC(=O)CN2CCN(C3CC3)CC2)c1.
What is the InChIKey of [5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene?
The InChIKey is YBGCYIWVPZQJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3.C3H6/c1-3-18-14-21(27)24(19-6-4-5-17(2)13-19)22(15-18)29-23(28)16-25-9-11-26(12-10-25)20-7-8-20;1-3-2/h13-15,19-20,27H,3-12,16H2,1-2H3;3H,1H2,2H3.
What are the key properties of [5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene?
[5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene has a molecular weight of 440.63 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene is sourced from PubChem (CID 170716345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).