tert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate

C20H30ClN3O3 — CID 60614621

IUPACtert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(CCC(=O)Nc2ccccc2Cl)C1
InChIInChI=1S/C20H30ClN3O3/c1-20(2,3)27-19(26)22-13-15-7-6-11-24(14-15)12-10-18(25)23-17-9-5-4-8-16(17)21/h4-5,8-9,15H,6-7,10-14H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyBAXWVINUDQWKBM-UHFFFAOYSA-N
MW395.93 g/mol
LogP3.91
Rot. Bonds6

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

tert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate (PubChem CID 60614621) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate
PubChem CID60614621
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Nametert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(CCC(=O)Nc2ccccc2Cl)C1
InChIInChI=1S/C20H30ClN3O3/c1-20(2,3)27-19(26)22-13-15-7-6-11-24(14-15)12-10-18(25)23-17-9-5-4-8-16(17)21/h4-5,8-9,15H,6-7,10-14H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyBAXWVINUDQWKBM-UHFFFAOYSA-N
XLogP3.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate (CID 60614621) is tert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCN(CCC(=O)Nc2ccccc2Cl)C1.
What is the InChIKey of tert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is BAXWVINUDQWKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-20(2,3)27-19(26)22-13-15-7-6-11-24(14-15)12-10-18(25)23-17-9-5-4-8-16(17)21/h4-5,8-9,15H,6-7,10-14H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of tert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 395.93 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 60614621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).