N-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide

C20H29NO2S — CID 90951374

IUPACN-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide
SMILESCOc1ccc(NC(=O)CCC2(S)C3(C)CCC(C3)C2(C)C)cc1
InChIInChI=1S/C20H29NO2S/c1-18(2)14-9-11-19(3,13-14)20(18,24)12-10-17(22)21-15-5-7-16(23-4)8-6-15/h5-8,14,24H,9-13H2,1-4H3,(H,21,22)
InChIKeyVQYGWAWWGQTBGF-UHFFFAOYSA-N
MW347.52 g/mol
LogP4.93
Rot. Bonds5

About N-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide

N-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide (PubChem CID 90951374) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide
PubChem CID90951374
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC NameN-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide
SMILESCOc1ccc(NC(=O)CCC2(S)C3(C)CCC(C3)C2(C)C)cc1
InChIInChI=1S/C20H29NO2S/c1-18(2)14-9-11-19(3,13-14)20(18,24)12-10-17(22)21-15-5-7-16(23-4)8-6-15/h5-8,14,24H,9-13H2,1-4H3,(H,21,22)
InChIKeyVQYGWAWWGQTBGF-UHFFFAOYSA-N
XLogP4.93
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyanilino)-4-oxobutanoyl chloride
CID 82041607
3-cyclopentyl-N-(4-methoxyphenyl)propanamide
CID 835546
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
(1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 830402
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
2-cyclopropyl-N-(4-methoxyphenyl)acetamide
CID 3008382
3-cyclohexylsulfanyl-N-(4-methoxyphenyl)propanamide
CID 23775391
N-(4-methoxyphenyl)-6-oxooctanamide
CID 15388979
N-(4-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 816577
trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 774564
2-(1-adamantylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 8512864
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide?
The IUPAC name of N-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide (CID 90951374) is N-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide is COc1ccc(NC(=O)CCC2(S)C3(C)CCC(C3)C2(C)C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide?
The InChIKey is VQYGWAWWGQTBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-18(2)14-9-11-19(3,13-14)20(18,24)12-10-17(22)21-15-5-7-16(23-4)8-6-15/h5-8,14,24H,9-13H2,1-4H3,(H,21,22).
What are the key properties of N-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide?
N-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide has a molecular weight of 347.52 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-(1,3,3-trimethyl-2-sulfanyl-2-bicyclo[2.2.1]heptanyl)propanamide is sourced from PubChem (CID 90951374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).