3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide

C20H23NO3 — CID 94064618

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
SMILESCCc1ccc([C@H](C)NC(=O)CCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H23NO3/c1-3-15-4-8-17(9-5-15)14(2)21-20(22)11-7-16-6-10-18-19(12-16)24-13-23-18/h4-6,8-10,12,14H,3,7,11,13H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyQORQKYCERSKVRR-AWEZNQCLSA-N
MW325.41 g/mol
LogP3.79
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide (PubChem CID 94064618) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
PubChem CID94064618
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
SMILESCCc1ccc([C@H](C)NC(=O)CCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H23NO3/c1-3-15-4-8-17(9-5-15)14(2)21-20(22)11-7-16-6-10-18-19(12-16)24-13-23-18/h4-6,8-10,12,14H,3,7,11,13H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyQORQKYCERSKVRR-AWEZNQCLSA-N
XLogP3.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 132651011
3-(1,3-benzodioxol-5-yl)-N-[1-[4-(difluoromethoxy)phenyl]ethyl]propanamide
CID 42948379
3-(1,3-benzodioxol-5-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 42925146
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
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide
CID 18143648
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide
CID 36614749
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8531495
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55472163
3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 93239790
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide (CID 94064618) is 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide is CCc1ccc([C@H](C)NC(=O)CCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide?
The InChIKey is QORQKYCERSKVRR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-15-4-8-17(9-5-15)14(2)21-20(22)11-7-16-6-10-18-19(12-16)24-13-23-18/h4-6,8-10,12,14H,3,7,11,13H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide has a molecular weight of 325.41 g/mol, XLogP of 3.79, 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-[(1S)-1-(4-ethylphenyl)ethyl]propanamide is sourced from PubChem (CID 94064618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).