cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone

C20H28N2O3 — CID 97026978

IUPACcyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone
SMILESCC[C@H]1CN(C(=O)C2CC2)CC[C@@H]1NCc1cccc2c1OCCO2
InChIInChI=1S/C20H28N2O3/c1-2-14-13-22(20(23)15-6-7-15)9-8-17(14)21-12-16-4-3-5-18-19(16)25-11-10-24-18/h3-5,14-15,17,21H,2,6-13H2,1H3/t14-,17-/m0/s1
InChIKeyNGFDFMDGFMEOEA-YOEHRIQHSA-N
MW344.45 g/mol
LogP2.58
Rot. Bonds5

About cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone

cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone (PubChem CID 97026978) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone
PubChem CID97026978
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Namecyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone
SMILESCC[C@H]1CN(C(=O)C2CC2)CC[C@@H]1NCc1cccc2c1OCCO2
InChIInChI=1S/C20H28N2O3/c1-2-14-13-22(20(23)15-6-7-15)9-8-17(14)21-12-16-4-3-5-18-19(16)25-11-10-24-18/h3-5,14-15,17,21H,2,6-13H2,1H3/t14-,17-/m0/s1
InChIKeyNGFDFMDGFMEOEA-YOEHRIQHSA-N
XLogP2.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone with MolForge

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Related Compounds

cyclopropyl-[(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-ethylpiperidin-1-yl]methanone
CID 97097463
cyclopropyl-[(3R,4R)-3-ethyl-4-[(2-fluorophenyl)methylamino]piperidin-1-yl]methanone
CID 97097565
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-ethylcyclohexan-1-amine
CID 43709254
[(3S,4S)-4-(2H-chromen-3-ylmethylamino)-3-ethylpiperidin-1-yl]-cyclopropylmethanone
CID 97026862
cyclopropyl-[(3S,4R)-3-ethyl-4-(quinolin-8-ylmethylamino)piperidin-1-yl]methanone
CID 97097554
1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone
CID 97093585
[(3R,4R)-4-[(5-chlorofuran-2-yl)methylamino]-3-ethylpiperidin-1-yl]-cyclopropylmethanone
CID 97097445
cyclopropyl-[(3R,4R)-3-ethyl-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidin-1-yl]methanone
CID 97097433
4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid
CID 120509927
cyclopropyl-[(3S,4R)-3-ethyl-4-[(5-methylfuran-2-yl)methylamino]piperidin-1-yl]methanone
CID 97026938
cyclopropyl-[(3S,4S)-3-ethyl-4-(pyridin-4-ylmethylamino)piperidin-1-yl]methanone
CID 97097572
1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone
CID 97093592

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone (CID 97026978) is cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone is CC[C@H]1CN(C(=O)C2CC2)CC[C@@H]1NCc1cccc2c1OCCO2.
What is the InChIKey of cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone?
The InChIKey is NGFDFMDGFMEOEA-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-2-14-13-22(20(23)15-6-7-15)9-8-17(14)21-12-16-4-3-5-18-19(16)25-11-10-24-18/h3-5,14-15,17,21H,2,6-13H2,1H3/t14-,17-/m0/s1.
What are the key properties of cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone?
cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone has a molecular weight of 344.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone is sourced from PubChem (CID 97026978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).