tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate

C30H53N3O2 — CID 53324837

IUPACtert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCCCCCCNC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C30H53N3O2/c1-30(2,3)35-29(34)32-23-16-11-9-7-5-4-6-8-10-15-22-31-28-20-25-33(26-21-28)24-19-27-17-13-12-14-18-27/h12-14,17-18,28,31H,4-11,15-16,19-26H2,1-3H3,(H,32,34)
InChIKeyKFGSKWBOGCRCNT-UHFFFAOYSA-N
MW487.77 g/mol
LogP6.71
Rot. Bonds17

About tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate

tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate (PubChem CID 53324837) has the molecular formula C30H53N3O2 and a molecular weight of 487.77 g/mol. Its IUPAC name is tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate
PubChem CID53324837
Molecular FormulaC30H53N3O2
Molecular Weight487.77 g/mol
Exact Mass487.41
IUPAC Nametert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCCCCCCNC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C30H53N3O2/c1-30(2,3)35-29(34)32-23-16-11-9-7-5-4-6-8-10-15-22-31-28-20-25-33(26-21-28)24-19-27-17-13-12-14-18-27/h12-14,17-18,28,31H,4-11,15-16,19-26H2,1-3H3,(H,32,34)
InChIKeyKFGSKWBOGCRCNT-UHFFFAOYSA-N
XLogP6.71
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 56.71
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-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate?
The IUPAC name of tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate (CID 53324837) is tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate.
What is the SMILES notation for tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate?
The canonical SMILES for tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCCCCCCNC1CCN(CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate?
The InChIKey is KFGSKWBOGCRCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O2/c1-30(2,3)35-29(34)32-23-16-11-9-7-5-4-6-8-10-15-22-31-28-20-25-33(26-21-28)24-19-27-17-13-12-14-18-27/h12-14,17-18,28,31H,4-11,15-16,19-26H2,1-3H3,(H,32,34).
What are the key properties of tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate?
tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate has a molecular weight of 487.77 g/mol, XLogP of 6.71, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate is sourced from PubChem (CID 53324837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).