tert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate

C21H32ClN3O3 — CID 60512452

IUPACtert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
SMILESCc1cc(C)c(NC(=O)C(C)N2CCC(NC(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C21H32ClN3O3/c1-13-11-14(2)18(17(22)12-13)24-19(26)15(3)25-9-7-16(8-10-25)23-20(27)28-21(4,5)6/h11-12,15-16H,7-10H2,1-6H3,(H,23,27)(H,24,26)
InChIKeyGIIULQVKBZOCJJ-UHFFFAOYSA-N
MW409.96 g/mol
LogP4.27
Rot. Bonds4

About tert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate (PubChem CID 60512452) has the molecular formula C21H32ClN3O3 and a molecular weight of 409.96 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
PubChem CID60512452
Molecular FormulaC21H32ClN3O3
Molecular Weight409.96 g/mol
Exact Mass409.21
IUPAC Nametert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
SMILESCc1cc(C)c(NC(=O)C(C)N2CCC(NC(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C21H32ClN3O3/c1-13-11-14(2)18(17(22)12-13)24-19(26)15(3)25-9-7-16(8-10-25)23-20(27)28-21(4,5)6/h11-12,15-16H,7-10H2,1-6H3,(H,23,27)(H,24,26)
InChIKeyGIIULQVKBZOCJJ-UHFFFAOYSA-N
XLogP4.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide
CID 111333976
tert-butyl N-[1-[1-(2-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 60513191
tert-butyl N-[1-[1-(3-chloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 55841892
tert-butyl N-[1-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 94147044
tert-butyl N-[1-[1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 60512573
tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 55841773
tert-butyl N-[1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperidin-4-yl]carbamate
CID 95300418
N-(2-chloro-4,6-dimethylphenyl)-N'-cyclopropyl-2,2-dimethylpropanediamide
CID 108957492
tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 171919341
2-(4-cyclopentylpiperazin-1-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 86928056
tert-butyl N-[1-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 60513147
tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate
CID 60512864

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate (CID 60512452) is tert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate is Cc1cc(C)c(NC(=O)C(C)N2CCC(NC(=O)OC(C)(C)C)CC2)c(Cl)c1.
What is the InChIKey of tert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate?
The InChIKey is GIIULQVKBZOCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O3/c1-13-11-14(2)18(17(22)12-13)24-19(26)15(3)25-9-7-16(8-10-25)23-20(27)28-21(4,5)6/h11-12,15-16H,7-10H2,1-6H3,(H,23,27)(H,24,26).
What are the key properties of tert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate has a molecular weight of 409.96 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 60512452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).