tert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate

C27H36N2O3 — CID 174559895

IUPACtert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2(COCCc3ccccc3)Cc3ccccc3C2)CC1
InChIInChI=1S/C27H36N2O3/c1-26(2,3)32-25(30)28-14-16-29(17-15-28)27(19-23-11-7-8-12-24(23)20-27)21-31-18-13-22-9-5-4-6-10-22/h4-12H,13-21H2,1-3H3
InChIKeyUBIGSPAFJUZSBO-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.34
Rot. Bonds6

About tert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate (PubChem CID 174559895) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate
PubChem CID174559895
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Nametert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2(COCCc3ccccc3)Cc3ccccc3C2)CC1
InChIInChI=1S/C27H36N2O3/c1-26(2,3)32-25(30)28-14-16-29(17-15-28)27(19-23-11-7-8-12-24(23)20-27)21-31-18-13-22-9-5-4-6-10-22/h4-12H,13-21H2,1-3H3
InChIKeyUBIGSPAFJUZSBO-UHFFFAOYSA-N
XLogP4.34
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
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CID 22730796
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CID 142239984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate (CID 174559895) is tert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2(COCCc3ccccc3)Cc3ccccc3C2)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate?
The InChIKey is UBIGSPAFJUZSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-26(2,3)32-25(30)28-14-16-29(17-15-28)27(19-23-11-7-8-12-24(23)20-27)21-31-18-13-22-9-5-4-6-10-22/h4-12H,13-21H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate has a molecular weight of 436.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-phenylethoxymethyl)-1,3-dihydroinden-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 174559895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).