2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde

C17H23NO3 — CID 102258073

IUPAC2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde
SMILESCC1(C)CC(=O)c2c(oc(NC3CCCCC3)c2C=O)C1
InChIInChI=1S/C17H23NO3/c1-17(2)8-13(20)15-12(10-19)16(21-14(15)9-17)18-11-6-4-3-5-7-11/h10-11,18H,3-9H2,1-2H3
InChIKeyLAYLPEQPAYIKMD-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.99
Rot. Bonds3

About 2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde

2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde (PubChem CID 102258073) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde
PubChem CID102258073
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde
SMILESCC1(C)CC(=O)c2c(oc(NC3CCCCC3)c2C=O)C1
InChIInChI=1S/C17H23NO3/c1-17(2)8-13(20)15-12(10-19)16(21-14(15)9-17)18-11-6-4-3-5-7-11/h10-11,18H,3-9H2,1-2H3
InChIKeyLAYLPEQPAYIKMD-UHFFFAOYSA-N
XLogP3.99
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde?
The IUPAC name of 2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde (CID 102258073) is 2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde.
What is the SMILES notation for 2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde?
The canonical SMILES for 2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde is CC1(C)CC(=O)c2c(oc(NC3CCCCC3)c2C=O)C1.
What is the InChIKey of 2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde?
The InChIKey is LAYLPEQPAYIKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2)8-13(20)15-12(10-19)16(21-14(15)9-17)18-11-6-4-3-5-7-11/h10-11,18H,3-9H2,1-2H3.
What are the key properties of 2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde?
2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde has a molecular weight of 289.37 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carbaldehyde is sourced from PubChem (CID 102258073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).