4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde

C18H23NO3 — CID 144885572

IUPAC4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde
SMILESCc1c(CCNC2CCC(C=O)CC2)ccc2c1COC2=O
InChIInChI=1S/C18H23NO3/c1-12-14(4-7-16-17(12)11-22-18(16)21)8-9-19-15-5-2-13(10-20)3-6-15/h4,7,10,13,15,19H,2-3,5-6,8-9,11H2,1H3
InChIKeyCJOAEEPBYAIQEA-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.56
Rot. Bonds5

About 4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde

4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde (PubChem CID 144885572) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde
PubChem CID144885572
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde
SMILESCc1c(CCNC2CCC(C=O)CC2)ccc2c1COC2=O
InChIInChI=1S/C18H23NO3/c1-12-14(4-7-16-17(12)11-22-18(16)21)8-9-19-15-5-2-13(10-20)3-6-15/h4,7,10,13,15,19H,2-3,5-6,8-9,11H2,1H3
InChIKeyCJOAEEPBYAIQEA-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
CID 118174393
3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile
CID 166852696
4-N-[2-(2,3,4-trimethylphenyl)ethyl]cyclohexane-1,4-diamine
CID 115149890
2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile
CID 166852616
5-fluoro-4-methyl-3H-2-benzofuran-1-one
CID 130120798
4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
CID 59568646
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride
CID 86730529
5-(2,3-dihydrotetrazol-1-yl)-N-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]pyridine-2-carboxamide
CID 144636224
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 138528125
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 72725268

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde (CID 144885572) is 4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde is Cc1c(CCNC2CCC(C=O)CC2)ccc2c1COC2=O.
What is the InChIKey of 4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde?
The InChIKey is CJOAEEPBYAIQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12-14(4-7-16-17(12)11-22-18(16)21)8-9-19-15-5-2-13(10-20)3-6-15/h4,7,10,13,15,19H,2-3,5-6,8-9,11H2,1H3.
What are the key properties of 4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde?
4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde has a molecular weight of 301.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 144885572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).