(2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine

C21H29N3O3 — CID 129400634

IUPAC(2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine
SMILESCCn1ccnc1[C@H]1OCCC[C@@H]1N[C@H](C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H29N3O3/c1-3-24-11-10-22-21(24)20-17(5-4-12-25-20)23-15(2)6-7-16-8-9-18-19(13-16)27-14-26-18/h8-11,13,15,17,20,23H,3-7,12,14H2,1-2H3/t15-,17+,20+/m1/s1
InChIKeyGJVUVZJPCMEIRI-SYNHAJSKSA-N
MW371.48 g/mol
LogP3.46
Rot. Bonds7

About (2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine

(2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine (PubChem CID 129400634) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine
PubChem CID129400634
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine
SMILESCCn1ccnc1[C@H]1OCCC[C@@H]1N[C@H](C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H29N3O3/c1-3-24-11-10-22-21(24)20-17(5-4-12-25-20)23-15(2)6-7-16-8-9-18-19(13-16)27-14-26-18/h8-11,13,15,17,20,23H,3-7,12,14H2,1-2H3/t15-,17+,20+/m1/s1
InChIKeyGJVUVZJPCMEIRI-SYNHAJSKSA-N
XLogP3.46
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2R)-4-(furan-2-yl)butan-2-yl]oxan-3-amine
CID 129400622
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2R)-1-(2-fluorophenyl)propan-2-yl]oxan-3-amine
CID 124620783
(2S,3S)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 129476158
1-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]piperidin-3-amine
CID 128998209
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 136581065
(2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine
CID 129476027
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine
CID 115714684
(3R)-N-(1,3-benzodioxol-5-yl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
CID 97143036
N-(1,3-benzodioxol-5-yl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
CID 70765081
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine
CID 128993767
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine
CID 106895026

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine?
The IUPAC name of (2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine (CID 129400634) is (2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine.
What is the SMILES notation for (2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine?
The canonical SMILES for (2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine is CCn1ccnc1[C@H]1OCCC[C@@H]1N[C@H](C)CCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine?
The InChIKey is GJVUVZJPCMEIRI-SYNHAJSKSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-3-24-11-10-22-21(24)20-17(5-4-12-25-20)23-15(2)6-7-16-8-9-18-19(13-16)27-14-26-18/h8-11,13,15,17,20,23H,3-7,12,14H2,1-2H3/t15-,17+,20+/m1/s1.
What are the key properties of (2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine?
(2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine has a molecular weight of 371.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine is sourced from PubChem (CID 129400634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).