tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate

C30H51N3O3 — CID 53326111

IUPACtert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate
SMILESCCC(=O)N(CCCCCCCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C30H51N3O3/c1-5-28(34)33(27-19-24-32(25-20-27)23-18-26-16-12-11-13-17-26)22-15-10-8-6-7-9-14-21-31-29(35)36-30(2,3)4/h11-13,16-17,27H,5-10,14-15,18-25H2,1-4H3,(H,31,35)
InChIKeyKBCZJJANDBLWLP-UHFFFAOYSA-N
MW501.76 g/mol
LogP6.19
Rot. Bonds15

About tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate

tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate (PubChem CID 53326111) has the molecular formula C30H51N3O3 and a molecular weight of 501.76 g/mol. Its IUPAC name is tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate
PubChem CID53326111
Molecular FormulaC30H51N3O3
Molecular Weight501.76 g/mol
Exact Mass501.39
IUPAC Nametert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate
SMILESCCC(=O)N(CCCCCCCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C30H51N3O3/c1-5-28(34)33(27-19-24-32(25-20-27)23-18-26-16-12-11-13-17-26)22-15-10-8-6-7-9-14-21-31-29(35)36-30(2,3)4/h11-13,16-17,27H,5-10,14-15,18-25H2,1-4H3,(H,31,35)
InChIKeyKBCZJJANDBLWLP-UHFFFAOYSA-N
XLogP6.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 56.19
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate (CID 53326111) is tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate is CCC(=O)N(CCCCCCCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate?
The InChIKey is KBCZJJANDBLWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O3/c1-5-28(34)33(27-19-24-32(25-20-27)23-18-26-16-12-11-13-17-26)22-15-10-8-6-7-9-14-21-31-29(35)36-30(2,3)4/h11-13,16-17,27H,5-10,14-15,18-25H2,1-4H3,(H,31,35).
What are the key properties of tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate?
tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate has a molecular weight of 501.76 g/mol, XLogP of 6.19, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]nonyl]carbamate is sourced from PubChem (CID 53326111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).