[1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid

C25H31N3O4 — CID 71268525

IUPAC[1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid
SMILESO=C(O)NC(CCc1ccccc1)N1CCN(C(Cc2ccccc2)C2=COCO2)CC1
InChIInChI=1S/C25H31N3O4/c29-25(30)26-24(12-11-20-7-3-1-4-8-20)28-15-13-27(14-16-28)22(23-18-31-19-32-23)17-21-9-5-2-6-10-21/h1-10,18,22,24,26H,11-17,19H2,(H,29,30)
InChIKeyLOGIYJOXKFRDRT-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.29
Rot. Bonds9

About [1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid

[1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid (PubChem CID 71268525) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is [1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid
PubChem CID71268525
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name[1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid
SMILESO=C(O)NC(CCc1ccccc1)N1CCN(C(Cc2ccccc2)C2=COCO2)CC1
InChIInChI=1S/C25H31N3O4/c29-25(30)26-24(12-11-20-7-3-1-4-8-20)28-15-13-27(14-16-28)22(23-18-31-19-32-23)17-21-9-5-2-6-10-21/h1-10,18,22,24,26H,11-17,19H2,(H,29,30)
InChIKeyLOGIYJOXKFRDRT-UHFFFAOYSA-N
XLogP3.29
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid?
The IUPAC name of [1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid (CID 71268525) is [1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid.
What is the SMILES notation for [1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid?
The canonical SMILES for [1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid is O=C(O)NC(CCc1ccccc1)N1CCN(C(Cc2ccccc2)C2=COCO2)CC1.
What is the InChIKey of [1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid?
The InChIKey is LOGIYJOXKFRDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c29-25(30)26-24(12-11-20-7-3-1-4-8-20)28-15-13-27(14-16-28)22(23-18-31-19-32-23)17-21-9-5-2-6-10-21/h1-10,18,22,24,26H,11-17,19H2,(H,29,30).
What are the key properties of [1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid?
[1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid has a molecular weight of 437.54 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-3-phenylpropyl]carbamic acid is sourced from PubChem (CID 71268525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).