tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate

C19H26ClN3O2 — CID 133300743

IUPACtert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(CC1CCCN(c2ccc(C#N)c(Cl)c2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26ClN3O2/c1-19(2,3)25-18(24)22(4)12-14-6-5-9-23(13-14)16-8-7-15(11-21)17(20)10-16/h7-8,10,14H,5-6,9,12-13H2,1-4H3
InChIKeyIQPNCIOHLNQZEC-UHFFFAOYSA-N
MW363.89 g/mol
LogP4.29
Rot. Bonds3

About tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 133300743) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
PubChem CID133300743
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Nametert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(CC1CCCN(c2ccc(C#N)c(Cl)c2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26ClN3O2/c1-19(2,3)25-18(24)22(4)12-14-6-5-9-23(13-14)16-8-7-15(11-21)17(20)10-16/h7-8,10,14H,5-6,9,12-13H2,1-4H3
InChIKeyIQPNCIOHLNQZEC-UHFFFAOYSA-N
XLogP4.29
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60563491
1-(3-chloro-4-cyanophenyl)-N,N-dimethylpiperidine-3-carboxamide
CID 133304205
1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
CID 75370563
(3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
CID 97212209
1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid
CID 62944659
tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 47084830
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 133300912
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
tert-butyl N-methyl-N-[[(3S)-1-quinoxalin-2-ylpiperidin-3-yl]methyl]carbamate
CID 51967498
tert-butyl N-methyl-N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]carbamate
CID 133300739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate (CID 133300743) is tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate is CN(CC1CCCN(c2ccc(C#N)c(Cl)c2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is IQPNCIOHLNQZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c1-19(2,3)25-18(24)22(4)12-14-6-5-9-23(13-14)16-8-7-15(11-21)17(20)10-16/h7-8,10,14H,5-6,9,12-13H2,1-4H3.
What are the key properties of tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 363.89 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 133300743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).