tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate

C21H27N4O3+ — CID 9255673

IUPACtert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)28-20(27)23-17-6-4-16(5-7-17)19(26)25-14-12-24(13-15-25)18-8-10-22-11-9-18/h4-11H,12-15H2,1-3H3,(H,23,27)/p+1
InChIKeyZGOKHYZRDBPITD-UHFFFAOYSA-O
MW383.47 g/mol
LogP2.81
Rot. Bonds3

About tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate

tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate (PubChem CID 9255673) has the molecular formula C21H27N4O3+ and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate
PubChem CID9255673
Molecular FormulaC21H27N4O3+
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Nametert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)28-20(27)23-17-6-4-16(5-7-17)19(26)25-14-12-24(13-15-25)18-8-10-22-11-9-18/h4-11H,12-15H2,1-3H3,(H,23,27)/p+1
InChIKeyZGOKHYZRDBPITD-UHFFFAOYSA-O
XLogP2.81
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
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tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate (CID 9255673) is tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1.
What is the InChIKey of tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate?
The InChIKey is ZGOKHYZRDBPITD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O3/c1-21(2,3)28-20(27)23-17-6-4-16(5-7-17)19(26)25-14-12-24(13-15-25)18-8-10-22-11-9-18/h4-11H,12-15H2,1-3H3,(H,23,27)/p+1.
What are the key properties of tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate?
tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate has a molecular weight of 383.47 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate is sourced from PubChem (CID 9255673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).