tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate

C28H47N3O3 — CID 53316899

IUPACtert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate
SMILESCCC(=O)N(CCCCCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H47N3O3/c1-5-26(32)31(20-13-8-6-7-12-19-29-27(33)34-28(2,3)4)25-17-22-30(23-18-25)21-16-24-14-10-9-11-15-24/h9-11,14-15,25H,5-8,12-13,16-23H2,1-4H3,(H,29,33)
InChIKeyWLHGRWQICUUWGP-UHFFFAOYSA-N
MW473.70 g/mol
LogP5.41
Rot. Bonds13

About tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate

tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate (PubChem CID 53316899) has the molecular formula C28H47N3O3 and a molecular weight of 473.70 g/mol. Its IUPAC name is tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate
PubChem CID53316899
Molecular FormulaC28H47N3O3
Molecular Weight473.70 g/mol
Exact Mass473.36
IUPAC Nametert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate
SMILESCCC(=O)N(CCCCCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H47N3O3/c1-5-26(32)31(20-13-8-6-7-12-19-29-27(33)34-28(2,3)4)25-17-22-30(23-18-25)21-16-24-14-10-9-11-15-24/h9-11,14-15,25H,5-8,12-13,16-23H2,1-4H3,(H,29,33)
InChIKeyWLHGRWQICUUWGP-UHFFFAOYSA-N
XLogP5.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 55.41
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-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate?
The IUPAC name of tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate (CID 53316899) is tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate?
The canonical SMILES for tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate is CCC(=O)N(CCCCCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate?
The InChIKey is WLHGRWQICUUWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O3/c1-5-26(32)31(20-13-8-6-7-12-19-29-27(33)34-28(2,3)4)25-17-22-30(23-18-25)21-16-24-14-10-9-11-15-24/h9-11,14-15,25H,5-8,12-13,16-23H2,1-4H3,(H,29,33).
What are the key properties of tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate?
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate has a molecular weight of 473.70 g/mol, XLogP of 5.41, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate is sourced from PubChem (CID 53316899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).