tert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate

C23H37N3O3 — CID 53326647

IUPACtert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate
SMILESCCC(=O)N(CCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C23H37N3O3/c1-5-21(27)26(18-14-24-22(28)29-23(2,3)4)20-12-16-25(17-13-20)15-11-19-9-7-6-8-10-19/h6-10,20H,5,11-18H2,1-4H3,(H,24,28)
InChIKeyHNNMZHDCABJDFY-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.46
Rot. Bonds8

About tert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate

tert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate (PubChem CID 53326647) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate
PubChem CID53326647
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Nametert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate
SMILESCCC(=O)N(CCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C23H37N3O3/c1-5-21(27)26(18-14-24-22(28)29-23(2,3)4)20-12-16-25(17-13-20)15-11-19-9-7-6-8-10-19/h6-10,20H,5,11-18H2,1-4H3,(H,24,28)
InChIKeyHNNMZHDCABJDFY-UHFFFAOYSA-N
XLogP3.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-phenylethyl]carbamate
CID 9904539
(9-Benzyl-9-aza-bicyclo[3.3.1]non-3-yl)-carbamic acid tert-butyl ester
CID 3217175
Ethyl 4-[(phenylacetyl)amino]piperidine-1-carboxylate
CID 5127120
Tert-butyl 2-(phenethylcarbamoyl)pyrrolidine-1-carboxylate
CID 664250
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-phenylpropyl]carbamate
CID 11666846
1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 45210433
tert-butyl N-[(1S)-1-[(2-oxopropyl)carbamoyl]-2-phenylethyl]carbamate
CID 11551502
{4-Oxo-4-[4-(3-phenyl-propyl)-piperazin-1-yl]-butyl}-carbamic acid tert-butyl ester
CID 10691769
2-(S)-Amino-4-phenethylamino-1-piperidin-1-yl-butan-1-one
CID 11437726
N-Phenethyl-N'-(2,2,6,6-tetramethyl-piperidin-4-yl)-oxalamide
CID 1875372
Ethyl 4-[(3-phenylpropanoyl)amino]piperidine-1-carboxylate
CID 4566793
2-(1-isopropyl-3-oxopiperazin-2-yl)-N-(3-phenylpropyl)acetamide
CID 23723417

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate (CID 53326647) is tert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate is CCC(=O)N(CCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate?
The InChIKey is HNNMZHDCABJDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-5-21(27)26(18-14-24-22(28)29-23(2,3)4)20-12-16-25(17-13-20)15-11-19-9-7-6-8-10-19/h6-10,20H,5,11-18H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate?
tert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate has a molecular weight of 403.57 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate is sourced from PubChem (CID 53326647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).