benzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate

C18H20N2O3 — CID 11109743

IUPACbenzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate
SMILESC=CCCc1ccc(NC(=O)OCc2ccccc2)c(OC)n1
InChIInChI=1S/C18H20N2O3/c1-3-4-10-15-11-12-16(17(19-15)22-2)20-18(21)23-13-14-8-6-5-7-9-14/h3,5-9,11-12H,1,4,10,13H2,2H3,(H,20,21)
InChIKeySDZLLNOBWABXCN-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.96
Rot. Bonds7

About benzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate

benzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate (PubChem CID 11109743) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is benzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate
PubChem CID11109743
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namebenzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate
SMILESC=CCCc1ccc(NC(=O)OCc2ccccc2)c(OC)n1
InChIInChI=1S/C18H20N2O3/c1-3-4-10-15-11-12-16(17(19-15)22-2)20-18(21)23-13-14-8-6-5-7-9-14/h3,5-9,11-12H,1,4,10,13H2,2H3,(H,20,21)
InChIKeySDZLLNOBWABXCN-UHFFFAOYSA-N
XLogP3.96
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate?
The IUPAC name of benzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate (CID 11109743) is benzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate.
What is the SMILES notation for benzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate?
The canonical SMILES for benzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate is C=CCCc1ccc(NC(=O)OCc2ccccc2)c(OC)n1.
What is the InChIKey of benzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate?
The InChIKey is SDZLLNOBWABXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-4-10-15-11-12-16(17(19-15)22-2)20-18(21)23-13-14-8-6-5-7-9-14/h3,5-9,11-12H,1,4,10,13H2,2H3,(H,20,21).
What are the key properties of benzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate?
benzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate has a molecular weight of 312.37 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(6-but-3-enyl-2-methoxy-3-pyridinyl)carbamate is sourced from PubChem (CID 11109743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).