[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone

C22H30N2O4 — CID 26399742

IUPAC[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCOc1ccc(CCN(C)[C@H]2CCCN(C(=O)c3ccoc3C)C2)cc1OC
InChIInChI=1S/C22H30N2O4/c1-16-19(10-13-28-16)22(25)24-11-5-6-18(15-24)23(2)12-9-17-7-8-20(26-3)21(14-17)27-4/h7-8,10,13-14,18H,5-6,9,11-12,15H2,1-4H3/t18-/m0/s1
InChIKeyXHRQYASZKZLZSI-SFHVURJKSA-N
MW386.49 g/mol
LogP3.38
Rot. Bonds7

About [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone

[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 26399742) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
PubChem CID26399742
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCOc1ccc(CCN(C)[C@H]2CCCN(C(=O)c3ccoc3C)C2)cc1OC
InChIInChI=1S/C22H30N2O4/c1-16-19(10-13-28-16)22(25)24-11-5-6-18(15-24)23(2)12-9-17-7-8-20(26-3)21(14-17)27-4/h7-8,10,13-14,18H,5-6,9,11-12,15H2,1-4H3/t18-/m0/s1
InChIKeyXHRQYASZKZLZSI-SFHVURJKSA-N
XLogP3.38
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 45249482
ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate
CID 45222381
[(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
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-[(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
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
5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
CID 51633838
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 95897270

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone (CID 26399742) is [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone is COc1ccc(CCN(C)[C@H]2CCCN(C(=O)c3ccoc3C)C2)cc1OC.
What is the InChIKey of [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is XHRQYASZKZLZSI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-16-19(10-13-28-16)22(25)24-11-5-6-18(15-24)23(2)12-9-17-7-8-20(26-3)21(14-17)27-4/h7-8,10,13-14,18H,5-6,9,11-12,15H2,1-4H3/t18-/m0/s1.
What are the key properties of [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 386.49 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 26399742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).