tert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate

C25H34N4O4 — CID 22321603

IUPACtert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate
SMILESCOc1ccccc1N(CC(=O)N1CCN(CCc2ccncc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H34N4O4/c1-25(2,3)33-24(31)29(21-7-5-6-8-22(21)32-4)19-23(30)28-17-15-27(16-18-28)14-11-20-9-12-26-13-10-20/h5-10,12-13H,11,14-19H2,1-4H3
InChIKeyIZDNXUNDDCMUJM-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.22
Rot. Bonds7

About tert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate

tert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate (PubChem CID 22321603) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is tert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate
PubChem CID22321603
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Nametert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate
SMILESCOc1ccccc1N(CC(=O)N1CCN(CCc2ccncc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H34N4O4/c1-25(2,3)33-24(31)29(21-7-5-6-8-22(21)32-4)19-23(30)28-17-15-27(16-18-28)14-11-20-9-12-26-13-10-20/h5-10,12-13H,11,14-19H2,1-4H3
InChIKeyIZDNXUNDDCMUJM-UHFFFAOYSA-N
XLogP3.22
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate (CID 22321603) is tert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate is COc1ccccc1N(CC(=O)N1CCN(CCc2ccncc2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate?
The InChIKey is IZDNXUNDDCMUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-25(2,3)33-24(31)29(21-7-5-6-8-22(21)32-4)19-23(30)28-17-15-27(16-18-28)14-11-20-9-12-26-13-10-20/h5-10,12-13H,11,14-19H2,1-4H3.
What are the key properties of tert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate?
tert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate has a molecular weight of 454.57 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 22321603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).