1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate

C35H51N3O2 — CID 70368404

IUPAC1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate
SMILESCCCCCCCCCCCCC(CN1CCC(C#N)(c2ccccc2)CC1)OC(=O)NC(C)c1ccccc1
InChIInChI=1S/C35H51N3O2/c1-3-4-5-6-7-8-9-10-11-18-23-33(40-34(39)37-30(2)31-19-14-12-15-20-31)28-38-26-24-35(29-36,25-27-38)32-21-16-13-17-22-32/h12-17,19-22,30,33H,3-11,18,23-28H2,1-2H3,(H,37,39)
InChIKeyUGCIPPGNFSKZBG-UHFFFAOYSA-N
MW545.81 g/mol
LogP8.71
Rot. Bonds17

About 1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate

1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate (PubChem CID 70368404) has the molecular formula C35H51N3O2 and a molecular weight of 545.81 g/mol. Its IUPAC name is 1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate.

Molecular Properties

Compound Name1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate
PubChem CID70368404
Molecular FormulaC35H51N3O2
Molecular Weight545.81 g/mol
Exact Mass545.40
IUPAC Name1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate
SMILESCCCCCCCCCCCCC(CN1CCC(C#N)(c2ccccc2)CC1)OC(=O)NC(C)c1ccccc1
InChIInChI=1S/C35H51N3O2/c1-3-4-5-6-7-8-9-10-11-18-23-33(40-34(39)37-30(2)31-19-14-12-15-20-31)28-38-26-24-35(29-36,25-27-38)32-21-16-13-17-22-32/h12-17,19-22,30,33H,3-11,18,23-28H2,1-2H3,(H,37,39)
InChIKeyUGCIPPGNFSKZBG-UHFFFAOYSA-N
XLogP8.71
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.81
LogP ≤ 58.71
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 1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate?
The IUPAC name of 1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate (CID 70368404) is 1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate.
What is the SMILES notation for 1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate?
The canonical SMILES for 1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate is CCCCCCCCCCCCC(CN1CCC(C#N)(c2ccccc2)CC1)OC(=O)NC(C)c1ccccc1.
What is the InChIKey of 1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate?
The InChIKey is UGCIPPGNFSKZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O2/c1-3-4-5-6-7-8-9-10-11-18-23-33(40-34(39)37-30(2)31-19-14-12-15-20-31)28-38-26-24-35(29-36,25-27-38)32-21-16-13-17-22-32/h12-17,19-22,30,33H,3-11,18,23-28H2,1-2H3,(H,37,39).
What are the key properties of 1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate?
1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate has a molecular weight of 545.81 g/mol, XLogP of 8.71, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate is sourced from PubChem (CID 70368404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).