tert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate

C17H29N5O2 — CID 90413831

IUPACtert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNCc2ccncc2N)CC1
InChIInChI=1S/C17H29N5O2/c1-17(2,3)24-16(23)22-10-8-21(9-11-22)7-6-20-12-14-4-5-19-13-15(14)18/h4-5,13,20H,6-12,18H2,1-3H3
InChIKeyIXYJOGDUKDKDPG-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.31
Rot. Bonds5

About tert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate (PubChem CID 90413831) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate
PubChem CID90413831
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Nametert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNCc2ccncc2N)CC1
InChIInChI=1S/C17H29N5O2/c1-17(2,3)24-16(23)22-10-8-21(9-11-22)7-6-20-12-14-4-5-19-13-15(14)18/h4-5,13,20H,6-12,18H2,1-3H3
InChIKeyIXYJOGDUKDKDPG-UHFFFAOYSA-N
XLogP1.31
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(1,3-thiazol-5-ylmethylamino)ethyl]piperazine-1-carboxylate
CID 103792925
tert-butyl 4-[[4-[(3-amino-4-pyridinyl)methyl]morpholin-2-yl]methyl]piperazine-1-carboxylate
CID 89451428
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl 4-[2-(4-methyl-3-pyridinyl)ethyl]piperazine-1-carboxylate
CID 172908006
tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate
CID 175194066
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537
tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
CID 107243538
tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate
CID 113357996
tert-butyl 4-[3-[(3-aminopyrazine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55736601
tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
CID 103916751
tert-butyl 4-[2-(cyclobutylmethylamino)ethyl]piperazine-1-carboxylate
CID 107243510
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate (CID 90413831) is tert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNCc2ccncc2N)CC1.
What is the InChIKey of tert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate?
The InChIKey is IXYJOGDUKDKDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-17(2,3)24-16(23)22-10-8-21(9-11-22)7-6-20-12-14-4-5-19-13-15(14)18/h4-5,13,20H,6-12,18H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 90413831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).