N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide

C22H26N2 — CID 11232393

IUPACN-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide
SMILES[H]/N=C(\C)N(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
InChIInChI=1S/C22H26N2/c1-18(23)24(16-9-5-8-15-22(2,3)4)17-20-13-10-12-19-11-6-7-14-21(19)20/h5-7,9-14,23H,16-17H2,1-4H3/b9-5+,23-18+
InChIKeyOMHDGJZDRDSLIK-SNUKAGJTSA-N
MW318.46 g/mol
LogP5.24
Rot. Bonds4

About N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide

N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide (PubChem CID 11232393) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide.

Molecular Properties

Compound NameN-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide
PubChem CID11232393
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC NameN-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide
SMILES[H]/N=C(\C)N(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
InChIInChI=1S/C22H26N2/c1-18(23)24(16-9-5-8-15-22(2,3)4)17-20-13-10-12-19-11-6-7-14-21(19)20/h5-7,9-14,23H,16-17H2,1-4H3/b9-5+,23-18+
InChIKeyOMHDGJZDRDSLIK-SNUKAGJTSA-N
XLogP5.24
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide?
The IUPAC name of N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide (CID 11232393) is N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide.
What is the SMILES notation for N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide?
The canonical SMILES for N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide is [H]/N=C(\C)N(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.
What is the InChIKey of N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide?
The InChIKey is OMHDGJZDRDSLIK-SNUKAGJTSA-N. The full InChI is InChI=1S/C22H26N2/c1-18(23)24(16-9-5-8-15-22(2,3)4)17-20-13-10-12-19-11-6-7-14-21(19)20/h5-7,9-14,23H,16-17H2,1-4H3/b9-5+,23-18+.
What are the key properties of N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide?
N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide has a molecular weight of 318.46 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide is sourced from PubChem (CID 11232393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).