tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate

C22H32N4O3 — CID 56526436

IUPACtert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(CC1CCCN(CCC(=O)Nc2ccccc2C#N)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N4O3/c1-22(2,3)29-21(28)25(4)15-17-8-7-12-26(16-17)13-11-20(27)24-19-10-6-5-9-18(19)14-23/h5-6,9-10,17H,7-8,11-13,15-16H2,1-4H3,(H,24,27)
InChIKeyBXMALFPLPDKGRK-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.47
Rot. Bonds6

About tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 56526436) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate
PubChem CID56526436
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nametert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(CC1CCCN(CCC(=O)Nc2ccccc2C#N)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N4O3/c1-22(2,3)29-21(28)25(4)15-17-8-7-12-26(16-17)13-11-20(27)24-19-10-6-5-9-18(19)14-23/h5-6,9-10,17H,7-8,11-13,15-16H2,1-4H3,(H,24,27)
InChIKeyBXMALFPLPDKGRK-UHFFFAOYSA-N
XLogP3.47
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanophenyl)-3-[3-(methoxymethyl)pyrrolidin-1-yl]propanamide
CID 64598916
tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56526365
tert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate
CID 60614621
tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 99792256
tert-butyl N-methyl-N-[[1-[(2-propan-2-yloxyphenyl)carbamoyl]piperidin-3-yl]methyl]carbamate
CID 56520071
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
N-(2-cyanophenyl)-3-(1-methylpiperidin-4-yl)propanamide
CID 110864681
tert-butyl N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 145297046
tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 133300743
tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate
CID 56519300
tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826384
tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 51131983

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate (CID 56526436) is tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate is CN(CC1CCCN(CCC(=O)Nc2ccccc2C#N)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is BXMALFPLPDKGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-22(2,3)29-21(28)25(4)15-17-8-7-12-26(16-17)13-11-20(27)24-19-10-6-5-9-18(19)14-23/h5-6,9-10,17H,7-8,11-13,15-16H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 400.52 g/mol, XLogP of 3.47, 6 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-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 56526436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).