(1-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate

C29H42N2O2 — CID 53325043

IUPAC(1-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
SMILESCCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C29H42N2O2/c1-2-3-4-5-6-7-8-9-15-22-31-23-20-26(21-24-31)33-29(32)30-28-19-14-13-18-27(28)25-16-11-10-12-17-25/h10-14,16-19,26H,2-9,15,20-24H2,1H3,(H,30,32)
InChIKeyXXFMZCBWGTZGPN-UHFFFAOYSA-N
MW450.67 g/mol
LogP7.90
Rot. Bonds13

About (1-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate

(1-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate (PubChem CID 53325043) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is (1-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name(1-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
PubChem CID53325043
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name(1-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
SMILESCCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C29H42N2O2/c1-2-3-4-5-6-7-8-9-15-22-31-23-20-26(21-24-31)33-29(32)30-28-19-14-13-18-27(28)25-16-11-10-12-17-25/h10-14,16-19,26H,2-9,15,20-24H2,1H3,(H,30,32)
InChIKeyXXFMZCBWGTZGPN-UHFFFAOYSA-N
XLogP7.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate?
The IUPAC name of (1-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate (CID 53325043) is (1-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate.
What is the SMILES notation for (1-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate?
The canonical SMILES for (1-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate is CCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of (1-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate?
The InChIKey is XXFMZCBWGTZGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-2-3-4-5-6-7-8-9-15-22-31-23-20-26(21-24-31)33-29(32)30-28-19-14-13-18-27(28)25-16-11-10-12-17-25/h10-14,16-19,26H,2-9,15,20-24H2,1H3,(H,30,32).
What are the key properties of (1-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate?
(1-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate has a molecular weight of 450.67 g/mol, XLogP of 7.90, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-undecylpiperidin-4-yl) N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 53325043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).