N-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide

C24H27NO3 — CID 158464046

IUPACN-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide
SMILESCOCCNC(=O)c1cccc(C#Cc2ccc(CC(C)CC(C)=O)cc2)c1
InChIInChI=1S/C24H27NO3/c1-18(15-19(2)26)16-22-11-8-20(9-12-22)7-10-21-5-4-6-23(17-21)24(27)25-13-14-28-3/h4-6,8-9,11-12,17-18H,13-16H2,1-3H3,(H,25,27)
InChIKeyHFNLDNKCUNWCEL-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.62
Rot. Bonds8

About N-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide

N-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide (PubChem CID 158464046) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide
PubChem CID158464046
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC NameN-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide
SMILESCOCCNC(=O)c1cccc(C#Cc2ccc(CC(C)CC(C)=O)cc2)c1
InChIInChI=1S/C24H27NO3/c1-18(15-19(2)26)16-22-11-8-20(9-12-22)7-10-21-5-4-6-23(17-21)24(27)25-13-14-28-3/h4-6,8-9,11-12,17-18H,13-16H2,1-3H3,(H,25,27)
InChIKeyHFNLDNKCUNWCEL-UHFFFAOYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide
CID 158011369
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one
CID 162126818
3-(cyanomethyl)-N-(2-methoxyethyl)benzamide
CID 59900568
3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide
CID 104764817
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487
3-N-(2-methoxyethyl)-1-N-[2-(3-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109052520
N-(2-methoxyethyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 26500829
3-cyano-N-[2-(4-methoxy-3-methylphenyl)ethyl]benzamide
CID 110787410
1-N-(2-methoxyethyl)-3-N-(2-methyl-6-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109052582
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
3-N-(3,4-dimethylphenyl)-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 109052570

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide (CID 158464046) is N-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide is COCCNC(=O)c1cccc(C#Cc2ccc(CC(C)CC(C)=O)cc2)c1.
What is the InChIKey of N-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide?
The InChIKey is HFNLDNKCUNWCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-18(15-19(2)26)16-22-11-8-20(9-12-22)7-10-21-5-4-6-23(17-21)24(27)25-13-14-28-3/h4-6,8-9,11-12,17-18H,13-16H2,1-3H3,(H,25,27).
What are the key properties of N-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide?
N-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide has a molecular weight of 377.48 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 158464046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).