pyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate

C24H40N2O2 — CID 71770553

IUPACpyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCNC(=O)OCc1cccnc1
InChIInChI=1S/C24H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-24(27)28-22-23-18-17-19-25-21-23/h9-10,17-19,21H,2-8,11-16,20,22H2,1H3,(H,26,27)/b10-9-
InChIKeyOQYCMOCYWBHSFE-KTKRTIGZSA-N
MW388.60 g/mol
LogP6.96
Rot. Bonds17

About pyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate

pyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate (PubChem CID 71770553) has the molecular formula C24H40N2O2 and a molecular weight of 388.60 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate
PubChem CID71770553
Molecular FormulaC24H40N2O2
Molecular Weight388.60 g/mol
Exact Mass388.31
IUPAC Namepyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCNC(=O)OCc1cccnc1
InChIInChI=1S/C24H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-24(27)28-22-23-18-17-19-25-21-23/h9-10,17-19,21H,2-8,11-16,20,22H2,1H3,(H,26,27)/b10-9-
InChIKeyOQYCMOCYWBHSFE-KTKRTIGZSA-N
XLogP6.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate (CID 71770553) is pyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate is CCCCCCCC/C=C\CCCCCCCNC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate?
The InChIKey is OQYCMOCYWBHSFE-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-24(27)28-22-23-18-17-19-25-21-23/h9-10,17-19,21H,2-8,11-16,20,22H2,1H3,(H,26,27)/b10-9-.
What are the key properties of pyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate?
pyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate has a molecular weight of 388.60 g/mol, XLogP of 6.96, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[(Z)-heptadec-8-enyl]carbamate is sourced from PubChem (CID 71770553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).