benzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate

C19H27N3O2 — CID 46881925

IUPACbenzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate
SMILESN#CCN(CCCCN1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H27N3O2/c20-11-16-22(15-8-7-14-21-12-5-2-6-13-21)19(23)24-17-18-9-3-1-4-10-18/h1,3-4,9-10H,2,5-8,12-17H2
InChIKeyRICZASBPUMGABP-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.41
Rot. Bonds8

About benzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate

benzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate (PubChem CID 46881925) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is benzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate
PubChem CID46881925
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Namebenzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate
SMILESN#CCN(CCCCN1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H27N3O2/c20-11-16-22(15-8-7-14-21-12-5-2-6-13-21)19(23)24-17-18-9-3-1-4-10-18/h1,3-4,9-10H,2,5-8,12-17H2
InChIKeyRICZASBPUMGABP-UHFFFAOYSA-N
XLogP3.41
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)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 benzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate?
The IUPAC name of benzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate (CID 46881925) is benzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate.
What is the SMILES notation for benzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate?
The canonical SMILES for benzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate is N#CCN(CCCCN1CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate?
The InChIKey is RICZASBPUMGABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c20-11-16-22(15-8-7-14-21-12-5-2-6-13-21)19(23)24-17-18-9-3-1-4-10-18/h1,3-4,9-10H,2,5-8,12-17H2.
What are the key properties of benzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate?
benzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate has a molecular weight of 329.44 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(cyanomethyl)-N-(4-piperidin-1-ylbutyl)carbamate is sourced from PubChem (CID 46881925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).