1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine

C21H46N2O — CID 176977291

IUPAC1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine
SMILESCC.CC.CC=CC(C)(NCC(=O)C(C)C)C1CCCCC1.CN
InChIInChI=1S/C16H29NO.2C2H6.CH5N/c1-5-11-16(4,14-9-7-6-8-10-14)17-12-15(18)13(2)3;3*1-2/h5,11,13-14,17H,6-10,12H2,1-4H3;2*1-2H3;2H2,1H3
InChIKeyIQQZFCGWJBGLTI-UHFFFAOYSA-N
MW342.61 g/mol
LogP5.34
Rot. Bonds6

About 1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine

1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine (PubChem CID 176977291) has the molecular formula C21H46N2O and a molecular weight of 342.61 g/mol. Its IUPAC name is 1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine.

Molecular Properties

Compound Name1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine
PubChem CID176977291
Molecular FormulaC21H46N2O
Molecular Weight342.61 g/mol
Exact Mass342.36
IUPAC Name1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine
SMILESCC.CC.CC=CC(C)(NCC(=O)C(C)C)C1CCCCC1.CN
InChIInChI=1S/C16H29NO.2C2H6.CH5N/c1-5-11-16(4,14-9-7-6-8-10-14)17-12-15(18)13(2)3;3*1-2/h5,11,13-14,17H,6-10,12H2,1-4H3;2*1-2H3;2H2,1H3
InChIKeyIQQZFCGWJBGLTI-UHFFFAOYSA-N
XLogP5.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine?
The IUPAC name of 1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine (CID 176977291) is 1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine.
What is the SMILES notation for 1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine?
The canonical SMILES for 1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine is CC.CC.CC=CC(C)(NCC(=O)C(C)C)C1CCCCC1.CN.
What is the InChIKey of 1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine?
The InChIKey is IQQZFCGWJBGLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO.2C2H6.CH5N/c1-5-11-16(4,14-9-7-6-8-10-14)17-12-15(18)13(2)3;3*1-2/h5,11,13-14,17H,6-10,12H2,1-4H3;2*1-2H3;2H2,1H3.
What are the key properties of 1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine?
1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine has a molecular weight of 342.61 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylpent-3-en-2-ylamino)-3-methylbutan-2-one;ethane;methanamine is sourced from PubChem (CID 176977291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).