ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate

C21H33N3O5 — CID 45222381

IUPACethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C21H33N3O5/c1-5-29-20(25)14-22-21(26)24-11-6-7-17(15-24)23(2)12-10-16-8-9-18(27-3)19(13-16)28-4/h8-9,13,17H,5-7,10-12,14-15H2,1-4H3,(H,22,26)
InChIKeyVUYGGJVQZDUWRI-UHFFFAOYSA-N
MW407.51 g/mol
LogP1.92
Rot. Bonds9

About ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate

ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate (PubChem CID 45222381) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate
PubChem CID45222381
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nameethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C21H33N3O5/c1-5-29-20(25)14-22-21(26)24-11-6-7-17(15-24)23(2)12-10-16-8-9-18(27-3)19(13-16)28-4/h8-9,13,17H,5-7,10-12,14-15H2,1-4H3,(H,22,26)
InChIKeyVUYGGJVQZDUWRI-UHFFFAOYSA-N
XLogP1.92
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 42215175
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 26399742
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42210448
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 42210650
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
[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 45249482
6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 45245181
[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 42594284
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542
5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
CID 51633838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate (CID 45222381) is ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate?
The InChIKey is VUYGGJVQZDUWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-5-29-20(25)14-22-21(26)24-11-6-7-17(15-24)23(2)12-10-16-8-9-18(27-3)19(13-16)28-4/h8-9,13,17H,5-7,10-12,14-15H2,1-4H3,(H,22,26).
What are the key properties of ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate?
ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate has a molecular weight of 407.51 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate is sourced from PubChem (CID 45222381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).