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

C25H41N3O3 — CID 53326742

IUPACtert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]butyl]carbamate
SMILESCCC(=O)N(CCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H41N3O3/c1-5-23(29)28(17-10-9-16-26-24(30)31-25(2,3)4)22-14-19-27(20-15-22)18-13-21-11-7-6-8-12-21/h6-8,11-12,22H,5,9-10,13-20H2,1-4H3,(H,26,30)
InChIKeyRURCTLVNIKAKHX-UHFFFAOYSA-N
MW431.62 g/mol
LogP4.24
Rot. Bonds10

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

tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]butyl]carbamate (PubChem CID 53326742) has the molecular formula C25H41N3O3 and a molecular weight of 431.62 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]butyl]carbamate
PubChem CID53326742
Molecular FormulaC25H41N3O3
Molecular Weight431.62 g/mol
Exact Mass431.31
IUPAC Nametert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]butyl]carbamate
SMILESCCC(=O)N(CCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H41N3O3/c1-5-23(29)28(17-10-9-16-26-24(30)31-25(2,3)4)22-14-19-27(20-15-22)18-13-21-11-7-6-8-12-21/h6-8,11-12,22H,5,9-10,13-20H2,1-4H3,(H,26,30)
InChIKeyRURCTLVNIKAKHX-UHFFFAOYSA-N
XLogP4.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 54.24
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-[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]butyl]carbamate (CID 53326742) is tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]butyl]carbamate is CCC(=O)N(CCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]butyl]carbamate?
The InChIKey is RURCTLVNIKAKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O3/c1-5-23(29)28(17-10-9-16-26-24(30)31-25(2,3)4)22-14-19-27(20-15-22)18-13-21-11-7-6-8-12-21/h6-8,11-12,22H,5,9-10,13-20H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]butyl]carbamate?
tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]butyl]carbamate has a molecular weight of 431.62 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]butyl]carbamate is sourced from PubChem (CID 53326742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).