[1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride

C31H38ClN3O2 — CID 44587851

IUPAC[1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride
SMILESCC(=O)OC(Cc1ccccc1)CN1CCN(CCCCn2c3ccccc3c3ccccc32)CC1.Cl
InChIInChI=1S/C31H37N3O2.ClH/c1-25(35)36-27(23-26-11-3-2-4-12-26)24-33-21-19-32(20-22-33)17-9-10-18-34-30-15-7-5-13-28(30)29-14-6-8-16-31(29)34;/h2-8,11-16,27H,9-10,17-24H2,1H3;1H
InChIKeyMGJSTWXTKZZOJM-UHFFFAOYSA-N
MW520.12 g/mol
LogP5.79
Rot. Bonds10

About [1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride

[1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride (PubChem CID 44587851) has the molecular formula C31H38ClN3O2 and a molecular weight of 520.12 g/mol. Its IUPAC name is [1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride
PubChem CID44587851
Molecular FormulaC31H38ClN3O2
Molecular Weight520.12 g/mol
Exact Mass519.27
IUPAC Name[1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride
SMILESCC(=O)OC(Cc1ccccc1)CN1CCN(CCCCn2c3ccccc3c3ccccc32)CC1.Cl
InChIInChI=1S/C31H37N3O2.ClH/c1-25(35)36-27(23-26-11-3-2-4-12-26)24-33-21-19-32(20-22-33)17-9-10-18-34-30-15-7-5-13-28(30)29-14-6-8-16-31(29)34;/h2-8,11-16,27H,9-10,17-24H2,1H3;1H
InChIKeyMGJSTWXTKZZOJM-UHFFFAOYSA-N
XLogP5.79
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.12
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride?
The IUPAC name of [1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride (CID 44587851) is [1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride.
What is the SMILES notation for [1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride?
The canonical SMILES for [1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride is CC(=O)OC(Cc1ccccc1)CN1CCN(CCCCn2c3ccccc3c3ccccc32)CC1.Cl.
What is the InChIKey of [1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride?
The InChIKey is MGJSTWXTKZZOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2.ClH/c1-25(35)36-27(23-26-11-3-2-4-12-26)24-33-21-19-32(20-22-33)17-9-10-18-34-30-15-7-5-13-28(30)29-14-6-8-16-31(29)34;/h2-8,11-16,27H,9-10,17-24H2,1H3;1H.
What are the key properties of [1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride?
[1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride has a molecular weight of 520.12 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-carbazol-9-ylbutyl)piperazin-1-yl]-3-phenylpropan-2-yl] acetate;hydrochloride is sourced from PubChem (CID 44587851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).