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

C22H37N3O2 — CID 53323968

IUPACtert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C22H37N3O2/c1-22(2,3)27-21(26)24-15-8-7-14-23-20-12-17-25(18-13-20)16-11-19-9-5-4-6-10-19/h4-6,9-10,20,23H,7-8,11-18H2,1-3H3,(H,24,26)
InChIKeyCWSKCZOOFFDFCM-UHFFFAOYSA-N
MW375.56 g/mol
LogP3.59
Rot. Bonds9

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

tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]amino]butyl]carbamate (PubChem CID 53323968) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]amino]butyl]carbamate
PubChem CID53323968
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Nametert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C22H37N3O2/c1-22(2,3)27-21(26)24-15-8-7-14-23-20-12-17-25(18-13-20)16-11-19-9-5-4-6-10-19/h4-6,9-10,20,23H,7-8,11-18H2,1-3H3,(H,24,26)
InChIKeyCWSKCZOOFFDFCM-UHFFFAOYSA-N
XLogP3.59
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
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]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]amino]butyl]carbamate (CID 53323968) is tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCNC1CCN(CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]amino]butyl]carbamate?
The InChIKey is CWSKCZOOFFDFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-22(2,3)27-21(26)24-15-8-7-14-23-20-12-17-25(18-13-20)16-11-19-9-5-4-6-10-19/h4-6,9-10,20,23H,7-8,11-18H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]amino]butyl]carbamate?
tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]amino]butyl]carbamate has a molecular weight of 375.56 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 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]amino]butyl]carbamate is sourced from PubChem (CID 53323968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).