2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide

C20H29NO3 — CID 102197884

IUPAC2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide
SMILESCOCCC(C=C1CCCCC1)c1cccc(C)c1C(=O)NOC
InChIInChI=1S/C20H29NO3/c1-15-8-7-11-18(19(15)20(22)21-24-3)17(12-13-23-2)14-16-9-5-4-6-10-16/h7-8,11,14,17H,4-6,9-10,12-13H2,1-3H3,(H,21,22)
InChIKeyAYCKKNNNVSOVOC-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.30
Rot. Bonds7

About 2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide

2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide (PubChem CID 102197884) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide.

Molecular Properties

Compound Name2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide
PubChem CID102197884
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide
SMILESCOCCC(C=C1CCCCC1)c1cccc(C)c1C(=O)NOC
InChIInChI=1S/C20H29NO3/c1-15-8-7-11-18(19(15)20(22)21-24-3)17(12-13-23-2)14-16-9-5-4-6-10-16/h7-8,11,14,17H,4-6,9-10,12-13H2,1-3H3,(H,21,22)
InChIKeyAYCKKNNNVSOVOC-UHFFFAOYSA-N
XLogP4.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide?
The IUPAC name of 2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide (CID 102197884) is 2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide.
What is the SMILES notation for 2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide?
The canonical SMILES for 2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide is COCCC(C=C1CCCCC1)c1cccc(C)c1C(=O)NOC.
What is the InChIKey of 2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide?
The InChIKey is AYCKKNNNVSOVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-15-8-7-11-18(19(15)20(22)21-24-3)17(12-13-23-2)14-16-9-5-4-6-10-16/h7-8,11,14,17H,4-6,9-10,12-13H2,1-3H3,(H,21,22).
What are the key properties of 2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide?
2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide has a molecular weight of 331.46 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexylidene-4-methoxybutan-2-yl)-N-methoxy-6-methylbenzamide is sourced from PubChem (CID 102197884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).