tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate

C21H33N3O3 — CID 51131918

IUPACtert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)CN(C)CC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33N3O3/c1-16-6-8-18(9-7-16)22-19(25)15-23(5)14-17-10-12-24(13-11-17)20(26)27-21(2,3)4/h6-9,17H,10-15H2,1-5H3,(H,22,25)
InChIKeyNFIMGCDYSSNNFC-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 51131918) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
PubChem CID51131918
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)CN(C)CC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33N3O3/c1-16-6-8-18(9-7-16)22-19(25)15-23(5)14-17-10-12-24(13-11-17)20(26)27-21(2,3)4/h6-9,17H,10-15H2,1-5H3,(H,22,25)
InChIKeyNFIMGCDYSSNNFC-UHFFFAOYSA-N
XLogP3.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
tert-butyl 4-[[methyl-[2-(4-methylphenoxy)acetyl]amino]methyl]piperidine-1-carboxylate
CID 110601443
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
2-[methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]amino]-N-(4-methylphenyl)acetamide
CID 8729509
2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8729179
N-(4-methylphenyl)-2-[methyl(piperidin-3-ylmethyl)amino]acetamide
CID 103815598
tert-butyl 4-[[methyl-(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 139027539
tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647875
tert-butyl 4-[[4-(methylcarbamoylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989028
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
2-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-N-(4-methylphenyl)acetamide
CID 47075327
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate (CID 51131918) is tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate is Cc1ccc(NC(=O)CN(C)CC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is NFIMGCDYSSNNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-16-6-8-18(9-7-16)22-19(25)15-23(5)14-17-10-12-24(13-11-17)20(26)27-21(2,3)4/h6-9,17H,10-15H2,1-5H3,(H,22,25).
What are the key properties of tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 51131918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).