benzyl N-benzyl-N-oct-1-ynylcarbamate

C23H27NO2 — CID 132962120

IUPACbenzyl N-benzyl-N-oct-1-ynylcarbamate
SMILESCCCCCCC#CN(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO2/c1-2-3-4-5-6-13-18-24(19-21-14-9-7-10-15-21)23(25)26-20-22-16-11-8-12-17-22/h7-12,14-17H,2-6,19-20H2,1H3
InChIKeyNQGCVGUMFYGGKH-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.76
Rot. Bonds8

About benzyl N-benzyl-N-oct-1-ynylcarbamate

benzyl N-benzyl-N-oct-1-ynylcarbamate (PubChem CID 132962120) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is benzyl N-benzyl-N-oct-1-ynylcarbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-oct-1-ynylcarbamate
PubChem CID132962120
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Namebenzyl N-benzyl-N-oct-1-ynylcarbamate
SMILESCCCCCCC#CN(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO2/c1-2-3-4-5-6-13-18-24(19-21-14-9-7-10-15-21)23(25)26-20-22-16-11-8-12-17-22/h7-12,14-17H,2-6,19-20H2,1H3
InChIKeyNQGCVGUMFYGGKH-UHFFFAOYSA-N
XLogP5.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-oct-1-ynylcarbamate?
The IUPAC name of benzyl N-benzyl-N-oct-1-ynylcarbamate (CID 132962120) is benzyl N-benzyl-N-oct-1-ynylcarbamate.
What is the SMILES notation for benzyl N-benzyl-N-oct-1-ynylcarbamate?
The canonical SMILES for benzyl N-benzyl-N-oct-1-ynylcarbamate is CCCCCCC#CN(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-oct-1-ynylcarbamate?
The InChIKey is NQGCVGUMFYGGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-2-3-4-5-6-13-18-24(19-21-14-9-7-10-15-21)23(25)26-20-22-16-11-8-12-17-22/h7-12,14-17H,2-6,19-20H2,1H3.
What are the key properties of benzyl N-benzyl-N-oct-1-ynylcarbamate?
benzyl N-benzyl-N-oct-1-ynylcarbamate has a molecular weight of 349.47 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-oct-1-ynylcarbamate is sourced from PubChem (CID 132962120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).