N-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide

C19H27N3O — CID 145194744

IUPACN-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide
SMILESCC(=O)/C=C(C)/N=C(\N=C(/C)N)C1=CCC=C(C(C)(C)C)C=C1
InChIInChI=1S/C19H27N3O/c1-13(12-14(2)23)21-18(22-15(3)20)16-8-7-9-17(11-10-16)19(4,5)6/h8-12H,7H2,1-6H3,(H2,20,21,22)/b13-12+
InChIKeySWOLRQQFRVIAMA-OUKQBFOZSA-N
MW313.45 g/mol
LogP4.11
Rot. Bonds3

About N-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide

N-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide (PubChem CID 145194744) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is N-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide.

Molecular Properties

Compound NameN-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide
PubChem CID145194744
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC NameN-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide
SMILESCC(=O)/C=C(C)/N=C(\N=C(/C)N)C1=CCC=C(C(C)(C)C)C=C1
InChIInChI=1S/C19H27N3O/c1-13(12-14(2)23)21-18(22-15(3)20)16-8-7-9-17(11-10-16)19(4,5)6/h8-12H,7H2,1-6H3,(H2,20,21,22)/b13-12+
InChIKeySWOLRQQFRVIAMA-OUKQBFOZSA-N
XLogP4.11
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide?
The IUPAC name of N-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide (CID 145194744) is N-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide.
What is the SMILES notation for N-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide?
The canonical SMILES for N-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide is CC(=O)/C=C(C)/N=C(\N=C(/C)N)C1=CCC=C(C(C)(C)C)C=C1.
What is the InChIKey of N-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide?
The InChIKey is SWOLRQQFRVIAMA-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H27N3O/c1-13(12-14(2)23)21-18(22-15(3)20)16-8-7-9-17(11-10-16)19(4,5)6/h8-12H,7H2,1-6H3,(H2,20,21,22)/b13-12+.
What are the key properties of N-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide?
N-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide has a molecular weight of 313.45 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethylidene)-5-tert-butyl-N'-[(E)-4-oxopent-2-en-2-yl]cyclohepta-1,4,6-triene-1-carboximidamide is sourced from PubChem (CID 145194744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).