tert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate

C16H25N5O3 — CID 87693406

IUPACtert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC=O)N1CCN(c2ccncc2N)CC1
InChIInChI=1S/C16H25N5O3/c1-16(2,3)24-15(23)21(10-11-22)20-8-6-19(7-9-20)14-4-5-18-12-13(14)17/h4-5,11-12H,6-10,17H2,1-3H3
InChIKeyICNWWLOWPBUACS-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.14
Rot. Bonds4

About tert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate

tert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate (PubChem CID 87693406) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is tert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate
PubChem CID87693406
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Nametert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC=O)N1CCN(c2ccncc2N)CC1
InChIInChI=1S/C16H25N5O3/c1-16(2,3)24-15(23)21(10-11-22)20-8-6-19(7-9-20)14-4-5-18-12-13(14)17/h4-5,11-12H,6-10,17H2,1-3H3
InChIKeyICNWWLOWPBUACS-UHFFFAOYSA-N
XLogP1.14
TPSA92.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;4-piperazin-1-ylpyridin-3-amine
CID 174601786
1-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 43462396
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
tert-butyl (2R)-4-(3-amino-4-pyridinyl)-2-methylpiperazine-1-carboxylate;methane
CID 160643676
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate;ethane
CID 143755854
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
4-(azetidin-1-yl)pyridin-3-amine
CID 115011771
ethyl 2-[4-(3-amino-4-pyridinyl)piperazin-1-yl]acetate
CID 43462466
CID 157274029
CID 157274029
2-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 43462484
tert-butyl N-[2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(2-oxoethyl)carbamate
CID 87331179
2-[4-(3-amino-4-pyridinyl)piperazin-1-yl]butanamide
CID 62900431

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate?
The IUPAC name of tert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate (CID 87693406) is tert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate?
The canonical SMILES for tert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate is CC(C)(C)OC(=O)N(CC=O)N1CCN(c2ccncc2N)CC1.
What is the InChIKey of tert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate?
The InChIKey is ICNWWLOWPBUACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-16(2,3)24-15(23)21(10-11-22)20-8-6-19(7-9-20)14-4-5-18-12-13(14)17/h4-5,11-12H,6-10,17H2,1-3H3.
What are the key properties of tert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate?
tert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate has a molecular weight of 335.41 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-N-(2-oxoethyl)carbamate is sourced from PubChem (CID 87693406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).