(2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine

C21H32N4O4 — CID 28735562

IUPAC(2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
SMILESCOc1ccc(-c2noc(CN(C)C[C@@H](C)CN3CCCC3)n2)c(OC)c1OC
InChIInChI=1S/C21H32N4O4/c1-15(13-25-10-6-7-11-25)12-24(2)14-18-22-21(23-29-18)16-8-9-17(26-3)20(28-5)19(16)27-4/h8-9,15H,6-7,10-14H2,1-5H3/t15-/m1/s1
InChIKeyWNJAXJDHKAIPSN-OAHLLOKOSA-N
MW404.51 g/mol
LogP2.93
Rot. Bonds10

About (2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine

(2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine (PubChem CID 28735562) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is (2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name(2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
PubChem CID28735562
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name(2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
SMILESCOc1ccc(-c2noc(CN(C)C[C@@H](C)CN3CCCC3)n2)c(OC)c1OC
InChIInChI=1S/C21H32N4O4/c1-15(13-25-10-6-7-11-25)12-24(2)14-18-22-21(23-29-18)16-8-9-17(26-3)20(28-5)19(16)27-4/h8-9,15H,6-7,10-14H2,1-5H3/t15-/m1/s1
InChIKeyWNJAXJDHKAIPSN-OAHLLOKOSA-N
XLogP2.93
TPSA73.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-ylmethyl)-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
CID 56875267
5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
CID 28737717
5-[(2-pyridin-2-ylpiperidin-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
CID 45219769
5-(benzimidazol-1-ylmethyl)-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
CID 56871077
5-[[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
CID 45203283
N-[2-[1-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]ethyl]acetamide
CID 42214799
3-(2,3-dimethoxyphenyl)-5-piperidin-1-yl-1,2,4-oxadiazole
CID 46342204
[3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117427190
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-methylethanamine
CID 75526119
1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-2-methylpropan-2-ol
CID 111336267
2-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 56868729

Frequently Asked Questions

What is the IUPAC name of (2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of (2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine (CID 28735562) is (2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for (2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for (2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine is COc1ccc(-c2noc(CN(C)C[C@@H](C)CN3CCCC3)n2)c(OC)c1OC.
What is the InChIKey of (2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The InChIKey is WNJAXJDHKAIPSN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-15(13-25-10-6-7-11-25)12-24(2)14-18-22-21(23-29-18)16-8-9-17(26-3)20(28-5)19(16)27-4/h8-9,15H,6-7,10-14H2,1-5H3/t15-/m1/s1.
What are the key properties of (2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
(2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine has a molecular weight of 404.51 g/mol, XLogP of 2.93, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,2-dimethyl-3-pyrrolidin-1-yl-N-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 28735562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).