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

C26H33N3O4 — CID 45280927

IUPACtert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(C(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C26H33N3O4/c1-26(2,3)33-25(32)29-17-14-21(15-18-29)24(31)28-22-11-9-20(10-12-22)23(30)27-16-13-19-7-5-4-6-8-19/h4-12,21H,13-18H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyLNUJBXCCOOVHAO-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.24
Rot. Bonds6

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

tert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 45280927) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID45280927
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nametert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(C(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C26H33N3O4/c1-26(2,3)33-25(32)29-17-14-21(15-18-29)24(31)28-22-11-9-20(10-12-22)23(30)27-16-13-19-7-5-4-6-8-19/h4-12,21H,13-18H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyLNUJBXCCOOVHAO-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

tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280915
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-phenylpiperidine-4-carboxamide
CID 41499358
tert-butyl 4-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-1-carboxylate
CID 55946757
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[2-(furan-2-carbonylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 30797213
N-[4-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 119303511
4-(cyclopropylcarbamoylamino)-N-(2-phenylethyl)benzamide
CID 39884786
1-N-phenyl-4-N-(2-phenylethyl)piperidine-1,4-dicarboxamide
CID 3222789
tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 158081768
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate
CID 173155736
2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid
CID 119133692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate (CID 45280927) is tert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(C(=O)NCCc3ccccc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is LNUJBXCCOOVHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-26(2,3)33-25(32)29-17-14-21(15-18-29)24(31)28-22-11-9-20(10-12-22)23(30)27-16-13-19-7-5-4-6-8-19/h4-12,21H,13-18H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of tert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(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-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 45280927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).