N-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide

C15H26ClN5 — CID 174028717

IUPACN-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide
SMILESCC/C=C(/Cl)N=C/C(=N\C=N\CC)N/C(=C/CCC)CN
InChIInChI=1S/C15H26ClN5/c1-4-7-9-13(10-17)21-15(20-12-18-6-3)11-19-14(16)8-5-2/h8-9,11-12H,4-7,10,17H2,1-3H3,(H,18,20,21)/b13-9+,14-8-,19-11?
InChIKeyJIFNRPSVULOUJX-BDEFBVJOSA-N
MW311.86 g/mol
LogP3.23
Rot. Bonds9

About N-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide

N-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide (PubChem CID 174028717) has the molecular formula C15H26ClN5 and a molecular weight of 311.86 g/mol. Its IUPAC name is N-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide.

Molecular Properties

Compound NameN-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide
PubChem CID174028717
Molecular FormulaC15H26ClN5
Molecular Weight311.86 g/mol
Exact Mass311.19
IUPAC NameN-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide
SMILESCC/C=C(/Cl)N=C/C(=N\C=N\CC)N/C(=C/CCC)CN
InChIInChI=1S/C15H26ClN5/c1-4-7-9-13(10-17)21-15(20-12-18-6-3)11-19-14(16)8-5-2/h8-9,11-12H,4-7,10,17H2,1-3H3,(H,18,20,21)/b13-9+,14-8-,19-11?
InChIKeyJIFNRPSVULOUJX-BDEFBVJOSA-N
XLogP3.23
TPSA75.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide?
The IUPAC name of N-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide (CID 174028717) is N-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide.
What is the SMILES notation for N-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide?
The canonical SMILES for N-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide is CC/C=C(/Cl)N=C/C(=N\C=N\CC)N/C(=C/CCC)CN.
What is the InChIKey of N-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide?
The InChIKey is JIFNRPSVULOUJX-BDEFBVJOSA-N. The full InChI is InChI=1S/C15H26ClN5/c1-4-7-9-13(10-17)21-15(20-12-18-6-3)11-19-14(16)8-5-2/h8-9,11-12H,4-7,10,17H2,1-3H3,(H,18,20,21)/b13-9+,14-8-,19-11?.
What are the key properties of N-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide?
N-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide has a molecular weight of 311.86 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-aminohex-2-en-2-yl]-2-[(E)-1-chlorobut-1-enyl]imino-N'-(ethyliminomethyl)ethanimidamide is sourced from PubChem (CID 174028717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).