N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide

C22H31N3O5 — CID 162796751

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCOCc1cc(C[C@@H]2CNCC[C@H]2CC(=O)NCc2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C22H31N3O5/c1-27-14-19-11-18(25-30-19)9-17-13-23-7-6-16(17)10-22(26)24-12-15-4-5-20(28-2)21(8-15)29-3/h4-5,8,11,16-17,23H,6-7,9-10,12-14H2,1-3H3,(H,24,26)/t16-,17+/m0/s1
InChIKeyAEIICKKMWOUMCL-DLBZAZTESA-N
MW417.51 g/mol
LogP2.31
Rot. Bonds10

About N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 162796751) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID162796751
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCOCc1cc(C[C@@H]2CNCC[C@H]2CC(=O)NCc2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C22H31N3O5/c1-27-14-19-11-18(25-30-19)9-17-13-23-7-6-16(17)10-22(26)24-12-15-4-5-20(28-2)21(8-15)29-3/h4-5,8,11,16-17,23H,6-7,9-10,12-14H2,1-3H3,(H,24,26)/t16-,17+/m0/s1
InChIKeyAEIICKKMWOUMCL-DLBZAZTESA-N
XLogP2.31
TPSA94.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 162796057
2-[(3R,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 26743054
2-[(3R,4R)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 162796815
N-[(4-fluorophenyl)methyl]-2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 40777425
2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 162917916
2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 162796753
N-[(4-fluorophenyl)methyl]-2-[3-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetamide
CID 74734699
N-(furan-2-ylmethyl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 26743102
2-[3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 74506182
2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 26743258
N-[(3,4-dimethoxyphenyl)methyl]-3-piperidin-4-ylbutanamide
CID 119674855
2-[3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-cyclopropylacetamide
CID 74506282

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide (CID 162796751) is N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide is COCc1cc(C[C@@H]2CNCC[C@H]2CC(=O)NCc2ccc(OC)c(OC)c2)no1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is AEIICKKMWOUMCL-DLBZAZTESA-N. The full InChI is InChI=1S/C22H31N3O5/c1-27-14-19-11-18(25-30-19)9-17-13-23-7-6-16(17)10-22(26)24-12-15-4-5-20(28-2)21(8-15)29-3/h4-5,8,11,16-17,23H,6-7,9-10,12-14H2,1-3H3,(H,24,26)/t16-,17+/m0/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 162796751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).