3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide

C16H23NO4 — CID 62520472

IUPAC3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide
SMILESCCC(CC)(CO)NC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H23NO4/c1-3-16(4-2,10-18)17-15(19)8-6-12-5-7-13-14(9-12)21-11-20-13/h5,7,9,18H,3-4,6,8,10-11H2,1-2H3,(H,17,19)
InChIKeyDSTNBNFVXATHIL-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.02
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide (PubChem CID 62520472) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide
PubChem CID62520472
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide
SMILESCCC(CC)(CO)NC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H23NO4/c1-3-16(4-2,10-18)17-15(19)8-6-12-5-7-13-14(9-12)21-11-20-13/h5,7,9,18H,3-4,6,8,10-11H2,1-2H3,(H,17,19)
InChIKeyDSTNBNFVXATHIL-UHFFFAOYSA-N
XLogP2.02
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylethyl)propanamide
CID 56522758
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxy-2-methylpropyl)propanamide
CID 66169219
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
3-(1,3-benzodioxol-5-yl)-N-(2,6-diethylphenyl)propanamide
CID 16574716
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
3-(1,3-benzodioxol-5-yl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]propanamide
CID 91954466
N-[4-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-2,2-dimethylpropanamide
CID 24641729
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide
CID 94101635
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 94064618

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide (CID 62520472) is 3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide is CCC(CC)(CO)NC(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide?
The InChIKey is DSTNBNFVXATHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-16(4-2,10-18)17-15(19)8-6-12-5-7-13-14(9-12)21-11-20-13/h5,7,9,18H,3-4,6,8,10-11H2,1-2H3,(H,17,19).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide has a molecular weight of 293.36 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide is sourced from PubChem (CID 62520472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).