tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate

C21H33N3O4 — CID 55841773

IUPACtert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
SMILESCCOc1ccc(NC(=O)C(C)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33N3O4/c1-6-27-18-9-7-16(8-10-18)22-19(25)15(2)24-13-11-17(12-14-24)23-20(26)28-21(3,4)5/h7-10,15,17H,6,11-14H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyDBDGCAUTUSBQED-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.40
Rot. Bonds6

About tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate (PubChem CID 55841773) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
PubChem CID55841773
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nametert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
SMILESCCOc1ccc(NC(=O)C(C)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33N3O4/c1-6-27-18-9-7-16(8-10-18)22-19(25)15(2)24-13-11-17(12-14-24)23-20(26)28-21(3,4)5/h7-10,15,17H,6,11-14H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyDBDGCAUTUSBQED-UHFFFAOYSA-N
XLogP3.40
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906958
tert-butyl N-[1-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 94147044
tert-butyl N-[1-[1-(3-chloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 55841892
tert-butyl N-[1-[1-(2-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 60513191
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359
(2S)-N-(4-ethoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 9275461
tert-butyl N-[1-[1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 60512573
1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 46444408
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide
CID 98304505
N-(4-ethoxyphenyl)-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]propanamide
CID 55511224
ethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 52505479
tert-butyl N-[1-[(4-propan-2-ylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 46262425

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate (CID 55841773) is tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate is CCOc1ccc(NC(=O)C(C)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate?
The InChIKey is DBDGCAUTUSBQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-6-27-18-9-7-16(8-10-18)22-19(25)15(2)24-13-11-17(12-14-24)23-20(26)28-21(3,4)5/h7-10,15,17H,6,11-14H2,1-5H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate has a molecular weight of 391.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55841773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).