N-hex-5-enimidoyl-N-methyloxane-4-carboximidamide

C13H23N3O — CID 126570500

IUPACN-hex-5-enimidoyl-N-methyloxane-4-carboximidamide
SMILES[H]/N=C(/C1CCOCC1)N(C)/C(CCCC=C)=N/[H]
InChIInChI=1S/C13H23N3O/c1-3-4-5-6-12(14)16(2)13(15)11-7-9-17-10-8-11/h3,11,14-15H,1,4-10H2,2H3/b14-12+,15-13-
InChIKeyKSQNMZCRWZRLCG-GQJHWZHGSA-N
MW237.35 g/mol
LogP2.66
Rot. Bonds5

About N-hex-5-enimidoyl-N-methyloxane-4-carboximidamide

N-hex-5-enimidoyl-N-methyloxane-4-carboximidamide (PubChem CID 126570500) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is N-hex-5-enimidoyl-N-methyloxane-4-carboximidamide.

Molecular Properties

Compound NameN-hex-5-enimidoyl-N-methyloxane-4-carboximidamide
PubChem CID126570500
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC NameN-hex-5-enimidoyl-N-methyloxane-4-carboximidamide
SMILES[H]/N=C(/C1CCOCC1)N(C)/C(CCCC=C)=N/[H]
InChIInChI=1S/C13H23N3O/c1-3-4-5-6-12(14)16(2)13(15)11-7-9-17-10-8-11/h3,11,14-15H,1,4-10H2,2H3/b14-12+,15-13-
InChIKeyKSQNMZCRWZRLCG-GQJHWZHGSA-N
XLogP2.66
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hex-5-enimidoyl-N-methyloxane-4-carboximidamide?
The IUPAC name of N-hex-5-enimidoyl-N-methyloxane-4-carboximidamide (CID 126570500) is N-hex-5-enimidoyl-N-methyloxane-4-carboximidamide.
What is the SMILES notation for N-hex-5-enimidoyl-N-methyloxane-4-carboximidamide?
The canonical SMILES for N-hex-5-enimidoyl-N-methyloxane-4-carboximidamide is [H]/N=C(/C1CCOCC1)N(C)/C(CCCC=C)=N/[H].
What is the InChIKey of N-hex-5-enimidoyl-N-methyloxane-4-carboximidamide?
The InChIKey is KSQNMZCRWZRLCG-GQJHWZHGSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-4-5-6-12(14)16(2)13(15)11-7-9-17-10-8-11/h3,11,14-15H,1,4-10H2,2H3/b14-12+,15-13-.
What are the key properties of N-hex-5-enimidoyl-N-methyloxane-4-carboximidamide?
N-hex-5-enimidoyl-N-methyloxane-4-carboximidamide has a molecular weight of 237.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-enimidoyl-N-methyloxane-4-carboximidamide is sourced from PubChem (CID 126570500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).