tert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate

C17H25N3O3 — CID 123838938

IUPACtert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate
SMILESC=C(C=CC)CC(C=O)(Cn1ccnc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O3/c1-6-7-14(2)10-17(12-21,11-20-9-8-18-13-20)19-15(22)23-16(3,4)5/h6-9,12-13H,2,10-11H2,1,3-5H3,(H,19,22)
InChIKeyZEKZDAACVJSFHF-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.87
Rot. Bonds7

About tert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate

tert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate (PubChem CID 123838938) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate
PubChem CID123838938
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nametert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate
SMILESC=C(C=CC)CC(C=O)(Cn1ccnc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O3/c1-6-7-14(2)10-17(12-21,11-20-9-8-18-13-20)19-15(22)23-16(3,4)5/h6-9,12-13H,2,10-11H2,1,3-5H3,(H,19,22)
InChIKeyZEKZDAACVJSFHF-UHFFFAOYSA-N
XLogP2.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate (CID 123838938) is tert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate is C=C(C=CC)CC(C=O)(Cn1ccnc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate?
The InChIKey is ZEKZDAACVJSFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-6-7-14(2)10-17(12-21,11-20-9-8-18-13-20)19-15(22)23-16(3,4)5/h6-9,12-13H,2,10-11H2,1,3-5H3,(H,19,22).
What are the key properties of tert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate?
tert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate has a molecular weight of 319.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-formyl-1-imidazol-1-yl-4-methylidenehept-5-en-2-yl)carbamate is sourced from PubChem (CID 123838938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).