tert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate

C20H31N3O3 — CID 10784820

IUPACtert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C20H31N3O3/c1-20(2,3)26-19(25)21-16-18(24)23-14-12-22(13-15-23)11-7-10-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3,(H,21,25)
InChIKeyKGKCNXZXKPIBOK-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.29
Rot. Bonds6

About tert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate

tert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate (PubChem CID 10784820) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate
PubChem CID10784820
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nametert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C20H31N3O3/c1-20(2,3)26-19(25)21-16-18(24)23-14-12-22(13-15-23)11-7-10-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3,(H,21,25)
InChIKeyKGKCNXZXKPIBOK-UHFFFAOYSA-N
XLogP2.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate (CID 10784820) is tert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate?
The InChIKey is KGKCNXZXKPIBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-20(2,3)26-19(25)21-16-18(24)23-14-12-22(13-15-23)11-7-10-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate has a molecular weight of 361.49 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 10784820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).