methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate

C22H25N3O2 — CID 134493276

IUPACmethyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate
SMILESCOC(=O)c1cc(NC2CCN(c3cccc(C#N)c3)CC2)c(C)cc1C
InChIInChI=1S/C22H25N3O2/c1-15-11-16(2)21(13-20(15)22(26)27-3)24-18-7-9-25(10-8-18)19-6-4-5-17(12-19)14-23/h4-6,11-13,18,24H,7-10H2,1-3H3
InChIKeyNJXHZLKFCZXRHG-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.04
Rot. Bonds4

About methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate

methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate (PubChem CID 134493276) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate
PubChem CID134493276
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Namemethyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate
SMILESCOC(=O)c1cc(NC2CCN(c3cccc(C#N)c3)CC2)c(C)cc1C
InChIInChI=1S/C22H25N3O2/c1-15-11-16(2)21(13-20(15)22(26)27-3)24-18-7-9-25(10-8-18)19-6-4-5-17(12-19)14-23/h4-6,11-13,18,24H,7-10H2,1-3H3
InChIKeyNJXHZLKFCZXRHG-UHFFFAOYSA-N
XLogP4.04
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate
CID 134493329
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855591
4-(3-cyanophenyl)-N-cyclopentylpiperazine-1-carboxamide
CID 113104573
methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate
CID 142349864
5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid
CID 134493291
2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493260
tert-butyl 4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazine-1-carboxylate
CID 134507608
3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzonitrile
CID 113080898
2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)
CID 159383403
2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074
2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide
CID 134489694
4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24958408

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate?
The IUPAC name of methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate (CID 134493276) is methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate.
What is the SMILES notation for methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate?
The canonical SMILES for methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate is COC(=O)c1cc(NC2CCN(c3cccc(C#N)c3)CC2)c(C)cc1C.
What is the InChIKey of methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate?
The InChIKey is NJXHZLKFCZXRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-11-16(2)21(13-20(15)22(26)27-3)24-18-7-9-25(10-8-18)19-6-4-5-17(12-19)14-23/h4-6,11-13,18,24H,7-10H2,1-3H3.
What are the key properties of methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate?
methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate has a molecular weight of 363.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate is sourced from PubChem (CID 134493276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).