1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one

C24H35N3O4 — CID 42384211

IUPAC1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
SMILESCOc1ccc(CCN(C)[C@H]2CCCN(C(=O)CCc3c(C)noc3C)C2)cc1OC
InChIInChI=1S/C24H35N3O4/c1-17-21(18(2)31-25-17)9-11-24(28)27-13-6-7-20(16-27)26(3)14-12-19-8-10-22(29-4)23(15-19)30-5/h8,10,15,20H,6-7,9,11-14,16H2,1-5H3/t20-/m0/s1
InChIKeyPZGWAWRHXVSAEO-FQEVSTJZSA-N
MW429.56 g/mol
LogP3.41
Rot. Bonds9

About 1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one

1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one (PubChem CID 42384211) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
PubChem CID42384211
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
SMILESCOc1ccc(CCN(C)[C@H]2CCCN(C(=O)CCc3c(C)noc3C)C2)cc1OC
InChIInChI=1S/C24H35N3O4/c1-17-21(18(2)31-25-17)9-11-24(28)27-13-6-7-20(16-27)26(3)14-12-19-8-10-22(29-4)23(15-19)30-5/h8,10,15,20H,6-7,9,11-14,16H2,1-5H3/t20-/m0/s1
InChIKeyPZGWAWRHXVSAEO-FQEVSTJZSA-N
XLogP3.41
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.41
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
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 42210650
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
[(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]-(2-methylfuran-3-yl)methanone
CID 26399742
ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate
CID 45222381
[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
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 78791717
6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 45245181
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
CID 45188207

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The IUPAC name of 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) is 1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one is COc1ccc(CCN(C)[C@H]2CCCN(C(=O)CCc3c(C)noc3C)C2)cc1OC.
What is the InChIKey of 1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The InChIKey is PZGWAWRHXVSAEO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-17-21(18(2)31-25-17)9-11-24(28)27-13-6-7-20(16-27)26(3)14-12-19-8-10-22(29-4)23(15-19)30-5/h8,10,15,20H,6-7,9,11-14,16H2,1-5H3/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one has a molecular weight of 429.56 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one is sourced from PubChem (CID 42384211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).