tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate

C20H30ClN3O3 — CID 51131983

IUPACtert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCc1c(Cl)cccc1NC(=O)N1CCCC(CN(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30ClN3O3/c1-14-16(21)9-6-10-17(14)22-18(25)24-11-7-8-15(13-24)12-23(5)19(26)27-20(2,3)4/h6,9-10,15H,7-8,11-13H2,1-5H3,(H,22,25)
InChIKeyYWDWRIIQYKWAKQ-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.76
Rot. Bonds3

About tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 51131983) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
PubChem CID51131983
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Nametert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCc1c(Cl)cccc1NC(=O)N1CCCC(CN(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30ClN3O3/c1-14-16(21)9-6-10-17(14)22-18(25)24-11-7-8-15(13-24)12-23(5)19(26)27-20(2,3)4/h6,9-10,15H,7-8,11-13H2,1-5H3,(H,22,25)
InChIKeyYWDWRIIQYKWAKQ-UHFFFAOYSA-N
XLogP4.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-methyl-N-[[1-[(2-propan-2-yloxyphenyl)carbamoyl]piperidin-3-yl]methyl]carbamate
CID 56520071
tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate
CID 56519300
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56520190
tert-butyl N-[[1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56519049
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
tert-butyl N-[[(3R)-1-(2-methoxybenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 52512093
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51944275
tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate
CID 47796203
tert-butyl N-[[1-(2-benzoylbenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60587387
tert-butyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566198
tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 95786616

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate (CID 51131983) is tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate is Cc1c(Cl)cccc1NC(=O)N1CCCC(CN(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is YWDWRIIQYKWAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-14-16(21)9-6-10-17(14)22-18(25)24-11-7-8-15(13-24)12-23(5)19(26)27-20(2,3)4/h6,9-10,15H,7-8,11-13H2,1-5H3,(H,22,25).
What are the key properties of tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 395.93 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 51131983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).