tert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate

C18H27N3O2 — CID 44607945

IUPACtert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate
SMILESC=CC(CC(C)C)N(/N=C/c1ccccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O2/c1-7-16(12-14(2)3)21(17(22)23-18(4,5)6)20-13-15-10-8-9-11-19-15/h7-11,13-14,16H,1,12H2,2-6H3/b20-13+
InChIKeyBTBFDUAZWPHDIF-DEDYPNTBSA-N
MW317.43 g/mol
LogP4.25
Rot. Bonds6

About tert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate

tert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate (PubChem CID 44607945) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate
PubChem CID44607945
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nametert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate
SMILESC=CC(CC(C)C)N(/N=C/c1ccccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O2/c1-7-16(12-14(2)3)21(17(22)23-18(4,5)6)20-13-15-10-8-9-11-19-15/h7-11,13-14,16H,1,12H2,2-6H3/b20-13+
InChIKeyBTBFDUAZWPHDIF-DEDYPNTBSA-N
XLogP4.25
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate?
The IUPAC name of tert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate (CID 44607945) is tert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate?
The canonical SMILES for tert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate is C=CC(CC(C)C)N(/N=C/c1ccccn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate?
The InChIKey is BTBFDUAZWPHDIF-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-7-16(12-14(2)3)21(17(22)23-18(4,5)6)20-13-15-10-8-9-11-19-15/h7-11,13-14,16H,1,12H2,2-6H3/b20-13+.
What are the key properties of tert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate?
tert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate has a molecular weight of 317.43 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-methylhex-1-en-3-yl)-N-[(E)-pyridin-2-ylmethylideneamino]carbamate is sourced from PubChem (CID 44607945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).