tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate

C21H33N3O5 — CID 56520190

IUPACtert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCOc1cc(NC(=O)N2CCCC(CN(C)C(=O)OC(C)(C)C)C2)cc(OC)c1
InChIInChI=1S/C21H33N3O5/c1-21(2,3)29-20(26)23(4)13-15-8-7-9-24(14-15)19(25)22-16-10-17(27-5)12-18(11-16)28-6/h10-12,15H,7-9,13-14H2,1-6H3,(H,22,25)
InChIKeySMENTVIDRQOLLJ-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 56520190) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
PubChem CID56520190
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nametert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCOc1cc(NC(=O)N2CCCC(CN(C)C(=O)OC(C)(C)C)C2)cc(OC)c1
InChIInChI=1S/C21H33N3O5/c1-21(2,3)29-20(26)23(4)13-15-8-7-9-24(14-15)19(25)22-16-10-17(27-5)12-18(11-16)28-6/h10-12,15H,7-9,13-14H2,1-6H3,(H,22,25)
InChIKeySMENTVIDRQOLLJ-UHFFFAOYSA-N
XLogP3.81
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[(3R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 95786616
tert-butyl N-[[1-[[4-(difluoromethoxy)-3-fluorophenyl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56519816
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-(2-methoxybenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 52512093
tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 51131983
tert-butyl N-methyl-N-[[1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate
CID 56519809
tert-butyl N-[[1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56519049
tert-butyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566198
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
tert-butyl N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 145297046
tert-butyl N-[[1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566270

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate (CID 56520190) is tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate is COc1cc(NC(=O)N2CCCC(CN(C)C(=O)OC(C)(C)C)C2)cc(OC)c1.
What is the InChIKey of tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is SMENTVIDRQOLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-21(2,3)29-20(26)23(4)13-15-8-7-9-24(14-15)19(25)22-16-10-17(27-5)12-18(11-16)28-6/h10-12,15H,7-9,13-14H2,1-6H3,(H,22,25).
What are the key properties of tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 407.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 56520190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).