tert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate

C31H42N4O4 — CID 20754663

IUPACtert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(Cc3ccc(C(=O)NCCc4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C31H42N4O4/c1-31(2,3)39-30(38)35-17-14-27(15-18-35)29(37)34-21-19-33(20-22-34)23-25-9-11-26(12-10-25)28(36)32-16-13-24-7-5-4-6-8-24/h4-12,27H,13-23H2,1-3H3,(H,32,36)
InChIKeyAJKSRSNJTLVPQB-UHFFFAOYSA-N
MW534.70 g/mol
LogP3.95
Rot. Bonds7

About tert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 20754663) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID20754663
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC Nametert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(Cc3ccc(C(=O)NCCc4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C31H42N4O4/c1-31(2,3)39-30(38)35-17-14-27(15-18-35)29(37)34-21-19-33(20-22-34)23-25-9-11-26(12-10-25)28(36)32-16-13-24-7-5-4-6-8-24/h4-12,27H,13-23H2,1-3H3,(H,32,36)
InChIKeyAJKSRSNJTLVPQB-UHFFFAOYSA-N
XLogP3.95
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 20754663) is tert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(Cc3ccc(C(=O)NCCc4ccccc4)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is AJKSRSNJTLVPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-31(2,3)39-30(38)35-17-14-27(15-18-35)29(37)34-21-19-33(20-22-34)23-25-9-11-26(12-10-25)28(36)32-16-13-24-7-5-4-6-8-24/h4-12,27H,13-23H2,1-3H3,(H,32,36).
What are the key properties of tert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 534.70 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 20754663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).