3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide

C21H23NO3 — CID 51296402

IUPAC3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(C(NC(=O)CCc2ccc3c(c2)OCO3)C2CC2)cc1
InChIInChI=1S/C21H23NO3/c1-14-2-6-16(7-3-14)21(17-8-9-17)22-20(23)11-5-15-4-10-18-19(12-15)25-13-24-18/h2-4,6-7,10,12,17,21H,5,8-9,11,13H2,1H3,(H,22,23)
InChIKeyCVELWDCJEDBMMC-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.92
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide (PubChem CID 51296402) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide
PubChem CID51296402
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(C(NC(=O)CCc2ccc3c(c2)OCO3)C2CC2)cc1
InChIInChI=1S/C21H23NO3/c1-14-2-6-16(7-3-14)21(17-8-9-17)22-20(23)11-5-15-4-10-18-19(12-15)25-13-24-18/h2-4,6-7,10,12,17,21H,5,8-9,11,13H2,1H3,(H,22,23)
InChIKeyCVELWDCJEDBMMC-UHFFFAOYSA-N
XLogP3.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide
CID 91781119
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 99132994
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 99132993
3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 132651011
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 94064618
3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 93239790
3-(1,3-benzodioxol-5-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 42925146
N-benzhydryl-3-(1,3-benzodioxol-5-yl)propanamide
CID 51276777
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 99866264
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121430
3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 95049494

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide (CID 51296402) is 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide is Cc1ccc(C(NC(=O)CCc2ccc3c(c2)OCO3)C2CC2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide?
The InChIKey is CVELWDCJEDBMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14-2-6-16(7-3-14)21(17-8-9-17)22-20(23)11-5-15-4-10-18-19(12-15)25-13-24-18/h2-4,6-7,10,12,17,21H,5,8-9,11,13H2,1H3,(H,22,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide has a molecular weight of 337.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 51296402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).