3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide

C16H21NO4 — CID 114750923

IUPAC3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCC1(CCO)CC1
InChIInChI=1S/C16H21NO4/c18-8-7-16(5-6-16)10-17-15(19)4-2-12-1-3-13-14(9-12)21-11-20-13/h1,3,9,18H,2,4-8,10-11H2,(H,17,19)
InChIKeyDPUWAKFKLPHHFX-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.63
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide (PubChem CID 114750923) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide
PubChem CID114750923
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NCC1(CCO)CC1
InChIInChI=1S/C16H21NO4/c18-8-7-16(5-6-16)10-17-15(19)4-2-12-1-3-13-14(9-12)21-11-20-13/h1,3,9,18H,2,4-8,10-11H2,(H,17,19)
InChIKeyDPUWAKFKLPHHFX-UHFFFAOYSA-N
XLogP1.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]propanamide
CID 91954466
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(1,3-benzodioxol-5-yl)acetamide
CID 115271331
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-(2,3-dihydroxy-2-methylpropyl)propanamide
CID 66169219
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide
CID 62520472
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid
CID 107834218
3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide
CID 46657659

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide (CID 114750923) is 3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide is O=C(CCc1ccc2c(c1)OCO2)NCC1(CCO)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide?
The InChIKey is DPUWAKFKLPHHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-8-7-16(5-6-16)10-17-15(19)4-2-12-1-3-13-14(9-12)21-11-20-13/h1,3,9,18H,2,4-8,10-11H2,(H,17,19).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide has a molecular weight of 291.35 g/mol, XLogP of 1.63, 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-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide is sourced from PubChem (CID 114750923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).