tert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate

C18H26N2O3 — CID 166670600

IUPACtert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate
SMILESC=CCCCOc1ccccc1C/N=C/NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-5-6-9-12-22-16-11-8-7-10-15(16)13-19-14-20-17(21)23-18(2,3)4/h5,7-8,10-11,14H,1,6,9,12-13H2,2-4H3,(H,19,20,21)
InChIKeyKDJJEDFPLCHUMR-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.08
Rot. Bonds8

About tert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate

tert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate (PubChem CID 166670600) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate
PubChem CID166670600
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate
SMILESC=CCCCOc1ccccc1C/N=C/NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-5-6-9-12-22-16-11-8-7-10-15(16)13-19-14-20-17(21)23-18(2,3)4/h5,7-8,10-11,14H,1,6,9,12-13H2,2-4H3,(H,19,20,21)
InChIKeyKDJJEDFPLCHUMR-UHFFFAOYSA-N
XLogP4.08
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate?
The IUPAC name of tert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate (CID 166670600) is tert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate is C=CCCCOc1ccccc1C/N=C/NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate?
The InChIKey is KDJJEDFPLCHUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-5-6-9-12-22-16-11-8-7-10-15(16)13-19-14-20-17(21)23-18(2,3)4/h5,7-8,10-11,14H,1,6,9,12-13H2,2-4H3,(H,19,20,21).
What are the key properties of tert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate?
tert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate has a molecular weight of 318.42 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate is sourced from PubChem (CID 166670600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).