[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate

C25H30N2O3 — CID 178027426

IUPAC[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate
SMILESC=CCc1ccc(OC)c(-c2ccc(OC(=O)N3CCN(C)CC3)c(CC=C)c2)c1
InChIInChI=1S/C25H30N2O3/c1-5-7-19-9-11-24(29-4)22(17-19)20-10-12-23(21(18-20)8-6-2)30-25(28)27-15-13-26(3)14-16-27/h5-6,9-12,17-18H,1-2,7-8,13-16H2,3-4H3
InChIKeyKVEOOHFFLJAQFW-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.57
Rot. Bonds7

About [4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate

[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate (PubChem CID 178027426) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is [4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate
PubChem CID178027426
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate
SMILESC=CCc1ccc(OC)c(-c2ccc(OC(=O)N3CCN(C)CC3)c(CC=C)c2)c1
InChIInChI=1S/C25H30N2O3/c1-5-7-19-9-11-24(29-4)22(17-19)20-10-12-23(21(18-20)8-6-2)30-25(28)27-15-13-26(3)14-16-27/h5-6,9-12,17-18H,1-2,7-8,13-16H2,3-4H3
InChIKeyKVEOOHFFLJAQFW-UHFFFAOYSA-N
XLogP4.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate (CID 178027426) is [4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate is C=CCc1ccc(OC)c(-c2ccc(OC(=O)N3CCN(C)CC3)c(CC=C)c2)c1.
What is the InChIKey of [4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate?
The InChIKey is KVEOOHFFLJAQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-5-7-19-9-11-24(29-4)22(17-19)20-10-12-23(21(18-20)8-6-2)30-25(28)27-15-13-26(3)14-16-27/h5-6,9-12,17-18H,1-2,7-8,13-16H2,3-4H3.
What are the key properties of [4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate?
[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178027426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).