tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate

C21H35N3O2 — CID 53321313

IUPACtert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H35N3O2/c1-21(2,3)26-20(25)23-14-7-13-22-19-11-16-24(17-12-19)15-10-18-8-5-4-6-9-18/h4-6,8-9,19,22H,7,10-17H2,1-3H3,(H,23,25)
InChIKeyORPAUPVDESUDBT-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.20
Rot. Bonds8

About tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate

tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate (PubChem CID 53321313) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate
PubChem CID53321313
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Nametert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H35N3O2/c1-21(2,3)26-20(25)23-14-7-13-22-19-11-16-24(17-12-19)15-10-18-8-5-4-6-9-18/h4-6,8-9,19,22H,7,10-17H2,1-3H3,(H,23,25)
InChIKeyORPAUPVDESUDBT-UHFFFAOYSA-N
XLogP3.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate (CID 53321313) is tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC1CCN(CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate?
The InChIKey is ORPAUPVDESUDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-21(2,3)26-20(25)23-14-7-13-22-19-11-16-24(17-12-19)15-10-18-8-5-4-6-9-18/h4-6,8-9,19,22H,7,10-17H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate?
tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate has a molecular weight of 361.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate is sourced from PubChem (CID 53321313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).