[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate

C23H36N2O2 — CID 143003959

IUPAC[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate
SMILESC/C=C\C(=C/CC)COC(=O)N(CCC)CCC(C)c1ccc(C)c(C)n1
InChIInChI=1S/C23H36N2O2/c1-7-10-21(11-8-2)17-27-23(26)25(15-9-3)16-14-19(5)22-13-12-18(4)20(6)24-22/h7,10-13,19H,8-9,14-17H2,1-6H3/b10-7-,21-11+
InChIKeyMZEBRBQWIFFDQQ-OSRKHQHYSA-N
MW372.55 g/mol
LogP5.95
Rot. Bonds10

About [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate

[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate (PubChem CID 143003959) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate.

Molecular Properties

Compound Name[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate
PubChem CID143003959
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate
SMILESC/C=C\C(=C/CC)COC(=O)N(CCC)CCC(C)c1ccc(C)c(C)n1
InChIInChI=1S/C23H36N2O2/c1-7-10-21(11-8-2)17-27-23(26)25(15-9-3)16-14-19(5)22-13-12-18(4)20(6)24-22/h7,10-13,19H,8-9,14-17H2,1-6H3/b10-7-,21-11+
InChIKeyMZEBRBQWIFFDQQ-OSRKHQHYSA-N
XLogP5.95
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate?
The IUPAC name of [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate (CID 143003959) is [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate.
What is the SMILES notation for [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate?
The canonical SMILES for [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate is C/C=C\C(=C/CC)COC(=O)N(CCC)CCC(C)c1ccc(C)c(C)n1.
What is the InChIKey of [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate?
The InChIKey is MZEBRBQWIFFDQQ-OSRKHQHYSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-7-10-21(11-8-2)17-27-23(26)25(15-9-3)16-14-19(5)22-13-12-18(4)20(6)24-22/h7,10-13,19H,8-9,14-17H2,1-6H3/b10-7-,21-11+.
What are the key properties of [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate?
[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate has a molecular weight of 372.55 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] N-[3-(5,6-dimethyl-2-pyridinyl)butyl]-N-propylcarbamate is sourced from PubChem (CID 143003959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).