1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

C22H35N3O4 — CID 42210650

IUPAC1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(C(=O)CCN3CCCO3)C2)cc1OC
InChIInChI=1S/C22H35N3O4/c1-23(13-9-18-7-8-20(27-2)21(16-18)28-3)19-6-4-11-24(17-19)22(26)10-14-25-12-5-15-29-25/h7-8,16,19H,4-6,9-15,17H2,1-3H3/t19-/m1/s1
InChIKeyJIJOMSRUMOUFDJ-LJQANCHMSA-N
MW405.54 g/mol
LogP2.20
Rot. Bonds9

About 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one (PubChem CID 42210650) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
PubChem CID42210650
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(C(=O)CCN3CCCO3)C2)cc1OC
InChIInChI=1S/C22H35N3O4/c1-23(13-9-18-7-8-20(27-2)21(16-18)28-3)19-6-4-11-24(17-19)22(26)10-14-25-12-5-15-29-25/h7-8,16,19H,4-6,9-15,17H2,1-3H3/t19-/m1/s1
InChIKeyJIJOMSRUMOUFDJ-LJQANCHMSA-N
XLogP2.20
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 42215175
[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea
CID 95718580
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
ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate
CID 45222381
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 26399742
6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 45245181
[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 45249482
[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 42594284
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42210448
5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
CID 51633838
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2-oxazol-3-ylmethyl)piperidin-3-amine
CID 28734481

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one (CID 42210650) is 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one is COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)CCN3CCCO3)C2)cc1OC.
What is the InChIKey of 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one?
The InChIKey is JIJOMSRUMOUFDJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-23(13-9-18-7-8-20(27-2)21(16-18)28-3)19-6-4-11-24(17-19)22(26)10-14-25-12-5-15-29-25/h7-8,16,19H,4-6,9-15,17H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one?
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one has a molecular weight of 405.54 g/mol, XLogP of 2.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one is sourced from PubChem (CID 42210650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).