tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate

C21H31N3O7 — CID 108532803

IUPACtert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate
SMILESCOc1cc(C(=O)N2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C21H31N3O7/c1-21(2,3)31-20(27)22-13-17(25)23-7-9-24(10-8-23)19(26)14-11-15(28-4)18(30-6)16(12-14)29-5/h11-12H,7-10,13H2,1-6H3,(H,22,27)
InChIKeyDOAYPEBXGOBKQT-UHFFFAOYSA-N
MW437.49 g/mol
LogP1.52
Rot. Bonds6

About tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate

tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate (PubChem CID 108532803) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate
PubChem CID108532803
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Nametert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate
SMILESCOc1cc(C(=O)N2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C21H31N3O7/c1-21(2,3)31-20(27)22-13-17(25)23-7-9-24(10-8-23)19(26)14-11-15(28-4)18(30-6)16(12-14)29-5/h11-12H,7-10,13H2,1-6H3,(H,22,27)
InChIKeyDOAYPEBXGOBKQT-UHFFFAOYSA-N
XLogP1.52
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736285
tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543115
tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532861
tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543146
tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 59559647
tert-butyl N-[2-oxo-2-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylamino]ethyl]carbamate
CID 108916210
3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544150
2-(4-methoxyphenoxy)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethanone
CID 2877882
tert-butyl N-[[1-(3,5-dichloro-4-methoxybenzoyl)piperidin-4-yl]methyl]carbamate
CID 47089868
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
tert-butyl N-[2-oxo-2-[4-[(3,4,5-trimethoxybenzoyl)amino]anilino]ethyl]carbamate
CID 108916894

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate (CID 108532803) is tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate is COc1cc(C(=O)N2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc(OC)c1OC.
What is the InChIKey of tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate?
The InChIKey is DOAYPEBXGOBKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-21(2,3)31-20(27)22-13-17(25)23-7-9-24(10-8-23)19(26)14-11-15(28-4)18(30-6)16(12-14)29-5/h11-12H,7-10,13H2,1-6H3,(H,22,27).
What are the key properties of tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate has a molecular weight of 437.49 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 108532803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).