[1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate

C22H29N3O4 — CID 67084335

IUPAC[1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate
SMILESCOC(=O)OC1CC(c2ccc(C)c(C)c2)CN(C(=O)N2CCC(C#N)CC2)C1
InChIInChI=1S/C22H29N3O4/c1-15-4-5-18(10-16(15)2)19-11-20(29-22(27)28-3)14-25(13-19)21(26)24-8-6-17(12-23)7-9-24/h4-5,10,17,19-20H,6-9,11,13-14H2,1-3H3
InChIKeyPXTFZELKSUEARW-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.60
Rot. Bonds2

About [1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate

[1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate (PubChem CID 67084335) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate
PubChem CID67084335
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate
SMILESCOC(=O)OC1CC(c2ccc(C)c(C)c2)CN(C(=O)N2CCC(C#N)CC2)C1
InChIInChI=1S/C22H29N3O4/c1-15-4-5-18(10-16(15)2)19-11-20(29-22(27)28-3)14-25(13-19)21(26)24-8-6-17(12-23)7-9-24/h4-5,10,17,19-20H,6-9,11,13-14H2,1-3H3
InChIKeyPXTFZELKSUEARW-UHFFFAOYSA-N
XLogP3.60
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(3,4-dimethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
CID 67084237
methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate
CID 67084217
[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethoxy)phenyl]piperidin-3-yl] methyl carbonate
CID 67084302
1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 58002619
[3-(3,4-dimethylphenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 58002259
methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate
CID 143810846
1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241456
1-[3-(3-ethenyl-4-methylphenyl)-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 143810882
1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241388
1-[3-(3,4-dimethylphenyl)piperidin-1-yl]ethanone
CID 166143852
1-[3-[1-(methoxymethyl)imidazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 174621638
[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
CID 67084250

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate?
The IUPAC name of [1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate (CID 67084335) is [1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate.
What is the SMILES notation for [1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate?
The canonical SMILES for [1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate is COC(=O)OC1CC(c2ccc(C)c(C)c2)CN(C(=O)N2CCC(C#N)CC2)C1.
What is the InChIKey of [1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate?
The InChIKey is PXTFZELKSUEARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15-4-5-18(10-16(15)2)19-11-20(29-22(27)28-3)14-25(13-19)21(26)24-8-6-17(12-23)7-9-24/h4-5,10,17,19-20H,6-9,11,13-14H2,1-3H3.
What are the key properties of [1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate?
[1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate has a molecular weight of 399.49 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate is sourced from PubChem (CID 67084335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).