[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone

C23H33N3O4 — CID 42594284

IUPAC[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc1OC
InChIInChI=1S/C23H33N3O4/c1-16(2)19-14-22(30-24-19)23(27)26-11-6-7-18(15-26)25(3)12-10-17-8-9-20(28-4)21(13-17)29-5/h8-9,13-14,16,18H,6-7,10-12,15H2,1-5H3/t18-/m1/s1
InChIKeyYNYYUONZLSZYLZ-GOSISDBHSA-N
MW415.53 g/mol
LogP3.59
Rot. Bonds8

About [(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone

[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone (PubChem CID 42594284) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is [(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
PubChem CID42594284
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc1OC
InChIInChI=1S/C23H33N3O4/c1-16(2)19-14-22(30-24-19)23(27)26-11-6-7-18(15-26)25(3)12-10-17-8-9-20(28-4)21(13-17)29-5/h8-9,13-14,16,18H,6-7,10-12,15H2,1-5H3/t18-/m1/s1
InChIKeyYNYYUONZLSZYLZ-GOSISDBHSA-N
XLogP3.59
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 42384211
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 26399742
[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 45249482
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42210448
6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 45245181
[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea
CID 95718580
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 42215175
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 42210650
ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate
CID 45222381
[3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 127246886
1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-3-carboxylic acid
CID 119167740

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone (CID 42594284) is [(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone is COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc1OC.
What is the InChIKey of [(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone?
The InChIKey is YNYYUONZLSZYLZ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-16(2)19-14-22(30-24-19)23(27)26-11-6-7-18(15-26)25(3)12-10-17-8-9-20(28-4)21(13-17)29-5/h8-9,13-14,16,18H,6-7,10-12,15H2,1-5H3/t18-/m1/s1.
What are the key properties of [(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone?
[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone has a molecular weight of 415.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 42594284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).