methyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate

C26H33N3O4 — CID 134493427

IUPACmethyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate
SMILESCOCc1cccc(N2CCC(N(CCO)c3cc(C(=O)OC)c(C)cc3C)CC2)c1C#N
InChIInChI=1S/C26H33N3O4/c1-18-14-19(2)25(15-22(18)26(31)33-4)29(12-13-30)21-8-10-28(11-9-21)24-7-5-6-20(17-32-3)23(24)16-27/h5-7,14-15,21,30H,8-13,17H2,1-4H3
InChIKeyROJQKFBRYGBAGU-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.58
Rot. Bonds8

About methyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate

methyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate (PubChem CID 134493427) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is methyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate
PubChem CID134493427
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Namemethyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate
SMILESCOCc1cccc(N2CCC(N(CCO)c3cc(C(=O)OC)c(C)cc3C)CC2)c1C#N
InChIInChI=1S/C26H33N3O4/c1-18-14-19(2)25(15-22(18)26(31)33-4)29(12-13-30)21-8-10-28(11-9-21)24-7-5-6-20(17-32-3)23(24)16-27/h5-7,14-15,21,30H,8-13,17H2,1-4H3
InChIKeyROJQKFBRYGBAGU-UHFFFAOYSA-N
XLogP3.58
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate with MolForge

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Related Compounds

5-[[1-(2-cyanophenyl)piperidin-4-yl]-[2-[4-(2-sulfamoylphenyl)piperazin-2-yl]ethyl]amino]-2,4-dimethylbenzoic acid
CID 154975657
methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate
CID 134493276
N-cyclopropyl-N-(2-hydroxyethyl)-2-(methoxymethyl)benzamide
CID 43576629
4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
CID 102863218
methyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate
CID 134499420
methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate
CID 102868394
methyl 2-cyano-3-ethylbenzoate
CID 129259589
methyl 2-cyano-3-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 71909201
methyl 2-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzoate
CID 82969182
methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate
CID 54997374
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate
CID 131491506

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate?
The IUPAC name of methyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate (CID 134493427) is methyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate.
What is the SMILES notation for methyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate?
The canonical SMILES for methyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate is COCc1cccc(N2CCC(N(CCO)c3cc(C(=O)OC)c(C)cc3C)CC2)c1C#N.
What is the InChIKey of methyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate?
The InChIKey is ROJQKFBRYGBAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-18-14-19(2)25(15-22(18)26(31)33-4)29(12-13-30)21-8-10-28(11-9-21)24-7-5-6-20(17-32-3)23(24)16-27/h5-7,14-15,21,30H,8-13,17H2,1-4H3.
What are the key properties of methyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate?
methyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate has a molecular weight of 451.57 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[2-cyano-3-(methoxymethyl)phenyl]piperidin-4-yl]-(2-hydroxyethyl)amino]-2,4-dimethylbenzoate is sourced from PubChem (CID 134493427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).