3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide

C16H21NO4 — CID 104956680

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H21NO4/c18-13-4-2-1-3-12(13)17-16(19)8-6-11-5-7-14-15(9-11)21-10-20-14/h5,7,9,12-13,18H,1-4,6,8,10H2,(H,17,19)/t12-,13-/m0/s1
InChIKeyPUZGCQJCRXSGBQ-STQMWFEESA-N
MW291.35 g/mol
LogP1.77
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide (PubChem CID 104956680) 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-[(1S,2S)-2-hydroxycyclohexyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
PubChem CID104956680
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H21NO4/c18-13-4-2-1-3-12(13)17-16(19)8-6-11-5-7-14-15(9-11)21-10-20-14/h5,7,9,12-13,18H,1-4,6,8,10H2,(H,17,19)/t12-,13-/m0/s1
InChIKeyPUZGCQJCRXSGBQ-STQMWFEESA-N
XLogP1.77
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide
CID 95196204
3-(4-ethylphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 104957177
N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944075
2-(1,3-benzodioxol-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
CID 70722564
3-(1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)propanamide
CID 114549652
3-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylpiperidin-4-yl)propanamide
CID 43051485
3-(3-aminophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 107211275
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopentylsulfanylethyl)propanamide
CID 94101635
N-[(1S,2S)-2-hydroxycyclohexyl]-3-pyridin-4-ylpropanamide
CID 104957512
N-[2-(aminomethyl)cyclopentyl]-2-(1,3-benzodioxol-5-yl)acetamide;hydrochloride
CID 119602507
3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide
CID 157262453
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,3-benzodioxol-5-yl)propanamide
CID 172667926

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide (CID 104956680) is 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide is O=C(CCc1ccc2c(c1)OCO2)N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide?
The InChIKey is PUZGCQJCRXSGBQ-STQMWFEESA-N. The full InChI is InChI=1S/C16H21NO4/c18-13-4-2-1-3-12(13)17-16(19)8-6-11-5-7-14-15(9-11)21-10-20-14/h5,7,9,12-13,18H,1-4,6,8,10H2,(H,17,19)/t12-,13-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide has a molecular weight of 291.35 g/mol, XLogP of 1.77, 4 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-[(1S,2S)-2-hydroxycyclohexyl]propanamide is sourced from PubChem (CID 104956680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).