3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one

C21H31ClN2O4 — CID 26401954

IUPAC3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
SMILESCOc1cc(Cl)c(CN2CCC[C@H](CCC(=O)N3CCOCC3)C2)cc1OC
InChIInChI=1S/C21H31ClN2O4/c1-26-19-12-17(18(22)13-20(19)27-2)15-23-7-3-4-16(14-23)5-6-21(25)24-8-10-28-11-9-24/h12-13,16H,3-11,14-15H2,1-2H3/t16-/m1/s1
InChIKeyDVYJVDIJGUOFMH-MRXNPFEDSA-N
MW410.94 g/mol
LogP3.21
Rot. Bonds7

About 3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one

3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 26401954) has the molecular formula C21H31ClN2O4 and a molecular weight of 410.94 g/mol. Its IUPAC name is 3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID26401954
Molecular FormulaC21H31ClN2O4
Molecular Weight410.94 g/mol
Exact Mass410.20
IUPAC Name3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
SMILESCOc1cc(Cl)c(CN2CCC[C@H](CCC(=O)N3CCOCC3)C2)cc1OC
InChIInChI=1S/C21H31ClN2O4/c1-26-19-12-17(18(22)13-20(19)27-2)15-23-7-3-4-16(14-23)5-6-21(25)24-8-10-28-11-9-24/h12-13,16H,3-11,14-15H2,1-2H3/t16-/m1/s1
InChIKeyDVYJVDIJGUOFMH-MRXNPFEDSA-N
XLogP3.21
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.94
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one (CID 26401954) is 3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one is COc1cc(Cl)c(CN2CCC[C@H](CCC(=O)N3CCOCC3)C2)cc1OC.
What is the InChIKey of 3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is DVYJVDIJGUOFMH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31ClN2O4/c1-26-19-12-17(18(22)13-20(19)27-2)15-23-7-3-4-16(14-23)5-6-21(25)24-8-10-28-11-9-24/h12-13,16H,3-11,14-15H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 410.94 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 26401954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).