N-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide

C13H19N3 — CID 174316085

IUPACN-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide
SMILES[H]/N=C(/N=C(N)/C(C=C)=C/C)C1=CCCCC1
InChIInChI=1S/C13H19N3/c1-3-10(4-2)12(14)16-13(15)11-8-6-5-7-9-11/h3-4,8H,1,5-7,9H2,2H3,(H3,14,15,16)/b10-4+
InChIKeyQDUAXKXMEUUNGQ-ONNFQVAWSA-N
MW217.32 g/mol
LogP2.95
Rot. Bonds3

About N-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide

N-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide (PubChem CID 174316085) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is N-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide.

Molecular Properties

Compound NameN-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide
PubChem CID174316085
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC NameN-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide
SMILES[H]/N=C(/N=C(N)/C(C=C)=C/C)C1=CCCCC1
InChIInChI=1S/C13H19N3/c1-3-10(4-2)12(14)16-13(15)11-8-6-5-7-9-11/h3-4,8H,1,5-7,9H2,2H3,(H3,14,15,16)/b10-4+
InChIKeyQDUAXKXMEUUNGQ-ONNFQVAWSA-N
XLogP2.95
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide?
The IUPAC name of N-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide (CID 174316085) is N-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide.
What is the SMILES notation for N-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide?
The canonical SMILES for N-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide is [H]/N=C(/N=C(N)/C(C=C)=C/C)C1=CCCCC1.
What is the InChIKey of N-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide?
The InChIKey is QDUAXKXMEUUNGQ-ONNFQVAWSA-N. The full InChI is InChI=1S/C13H19N3/c1-3-10(4-2)12(14)16-13(15)11-8-6-5-7-9-11/h3-4,8H,1,5-7,9H2,2H3,(H3,14,15,16)/b10-4+.
What are the key properties of N-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide?
N-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide has a molecular weight of 217.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-2-ethenylbut-2-enylidene]cyclohexene-1-carboximidamide is sourced from PubChem (CID 174316085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).