tert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate

C26H33N3O4 — CID 45280918

IUPACtert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(C(=O)NCCc3ccccc3)c2)CC1
InChIInChI=1S/C26H33N3O4/c1-26(2,3)33-25(32)29-16-13-20(14-17-29)24(31)28-22-11-7-10-21(18-22)23(30)27-15-12-19-8-5-4-6-9-19/h4-11,18,20H,12-17H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyYKJOCSBVVBRSSK-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.24
Rot. Bonds6

About tert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 45280918) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID45280918
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nametert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(C(=O)NCCc3ccccc3)c2)CC1
InChIInChI=1S/C26H33N3O4/c1-26(2,3)33-25(32)29-16-13-20(14-17-29)24(31)28-22-11-7-10-21(18-22)23(30)27-15-12-19-8-5-4-6-9-19/h4-11,18,20H,12-17H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyYKJOCSBVVBRSSK-UHFFFAOYSA-N
XLogP4.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Zanapezil
CID 198752
N-[4-(4-Phenyl-piperazin-1-yl)-butyl]-benzamide
CID 14162480
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]benzamide
CID 39994248
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide
CID 155664128
3-benzamido-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664130
N-phenyl-2-(piperidine-1-carbonyl)benzamide
CID 728832
N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 723431
N1-phenyl-4-benzoylpiperidine-1-carboxamide
CID 2740754
RY796
CID 71719898
SARS-CoV-2 PLpro Inhibitor, 3
CID 156907094
methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate
CID 57397760
4-[(3-acetamidophenyl)-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
CID 57401184

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate (CID 45280918) is tert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(C(=O)NCCc3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is YKJOCSBVVBRSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-26(2,3)33-25(32)29-16-13-20(14-17-29)24(31)28-22-11-7-10-21(18-22)23(30)27-15-12-19-8-5-4-6-9-19/h4-11,18,20H,12-17H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of tert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 45280918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).