tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate

C21H31N3O4 — CID 108532880

IUPACtert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(CCC(=O)N2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H31N3O4/c1-16-5-7-17(8-6-16)9-10-18(25)23-11-13-24(14-12-23)19(26)15-22-20(27)28-21(2,3)4/h5-8H,9-15H2,1-4H3,(H,22,27)
InChIKeyQHWZHINSYAAIBV-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.12
Rot. Bonds5

About tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 108532880) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID108532880
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(CCC(=O)N2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H31N3O4/c1-16-5-7-17(8-6-16)9-10-18(25)23-11-13-24(14-12-23)19(26)15-22-20(27)28-21(2,3)4/h5-8H,9-15H2,1-4H3,(H,22,27)
InChIKeyQHWZHINSYAAIBV-UHFFFAOYSA-N
XLogP2.12
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532850
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543163
N-[2-(azetidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 60610713
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916489
tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate
CID 100651616
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543093
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(4-methylphenyl)propanamide
CID 110306324

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 108532880) is tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate is Cc1ccc(CCC(=O)N2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is QHWZHINSYAAIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-16-5-7-17(8-6-16)9-10-18(25)23-11-13-24(14-12-23)19(26)15-22-20(27)28-21(2,3)4/h5-8H,9-15H2,1-4H3,(H,22,27).
What are the key properties of tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108532880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).