tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate

C27H45N3O3 — CID 53323517

IUPACtert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate
SMILESCCC(=O)N(CCCCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C27H45N3O3/c1-5-25(31)30(19-12-7-6-11-18-28-26(32)33-27(2,3)4)24-16-21-29(22-17-24)20-15-23-13-9-8-10-14-23/h8-10,13-14,24H,5-7,11-12,15-22H2,1-4H3,(H,28,32)
InChIKeyTTXITRHFZYWBGL-UHFFFAOYSA-N
MW459.68 g/mol
LogP5.02
Rot. Bonds12

About tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate

tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate (PubChem CID 53323517) has the molecular formula C27H45N3O3 and a molecular weight of 459.68 g/mol. Its IUPAC name is tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate
PubChem CID53323517
Molecular FormulaC27H45N3O3
Molecular Weight459.68 g/mol
Exact Mass459.35
IUPAC Nametert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate
SMILESCCC(=O)N(CCCCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C27H45N3O3/c1-5-25(31)30(19-12-7-6-11-18-28-26(32)33-27(2,3)4)24-16-21-29(22-17-24)20-15-23-13-9-8-10-14-23/h8-10,13-14,24H,5-7,11-12,15-22H2,1-4H3,(H,28,32)
InChIKeyTTXITRHFZYWBGL-UHFFFAOYSA-N
XLogP5.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Santacruzamate A
CID 72946782
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
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
Ethyl 4-[(3-phenylpropanoyl)amino]piperidine-1-carboxylate
CID 4566793
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
{2-Oxo-2-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethyl}-carbamic acid tert-butyl ester
CID 10784820

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate (CID 53323517) is tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate is CCC(=O)N(CCCCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate?
The InChIKey is TTXITRHFZYWBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O3/c1-5-25(31)30(19-12-7-6-11-18-28-26(32)33-27(2,3)4)24-16-21-29(22-17-24)20-15-23-13-9-8-10-14-23/h8-10,13-14,24H,5-7,11-12,15-22H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate?
tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate has a molecular weight of 459.68 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]hexyl]carbamate is sourced from PubChem (CID 53323517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).