N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide

C18H23N3O3 — CID 99974495

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide
SMILESCCc1nccn1CCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H23N3O3/c1-3-17-19-7-9-21(17)8-6-18(22)20-13(2)14-4-5-15-16(12-14)24-11-10-23-15/h4-5,7,9,12-13H,3,6,8,10-11H2,1-2H3,(H,20,22)/t13-/m0/s1
InChIKeyBHBAAWMMOKXLMX-ZDUSSCGKSA-N
MW329.40 g/mol
LogP2.48
Rot. Bonds6

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide (PubChem CID 99974495) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide
PubChem CID99974495
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide
SMILESCCc1nccn1CCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H23N3O3/c1-3-17-19-7-9-21(17)8-6-18(22)20-13(2)14-4-5-15-16(12-14)24-11-10-23-15/h4-5,7,9,12-13H,3,6,8,10-11H2,1-2H3,(H,20,22)/t13-/m0/s1
InChIKeyBHBAAWMMOKXLMX-ZDUSSCGKSA-N
XLogP2.48
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylimidazol-1-yl)propanamide
CID 131937873
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 51272559
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
CID 95279663
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
CID 95279664
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethoxyacetamide
CID 95358538
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 55980085
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 99866264
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
CID 92614769
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-fluorophenyl)propanamide
CID 94139427
2-tert-butylsulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 78792513

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide (CID 99974495) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide is CCc1nccn1CCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide?
The InChIKey is BHBAAWMMOKXLMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-17-19-7-9-21(17)8-6-18(22)20-13(2)14-4-5-15-16(12-14)24-11-10-23-15/h4-5,7,9,12-13H,3,6,8,10-11H2,1-2H3,(H,20,22)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide has a molecular weight of 329.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide is sourced from PubChem (CID 99974495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).