2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine

C15H28N8O — CID 89293471

IUPAC2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine
SMILESC[C@@H](C(=O)N1CCN(C(C)(C)C)CC1)n1cc(CN=C(N)N)nn1
InChIInChI=1S/C15H28N8O/c1-11(23-10-12(19-20-23)9-18-14(16)17)13(24)21-5-7-22(8-6-21)15(2,3)4/h10-11H,5-9H2,1-4H3,(H4,16,17,18)/t11-/m0/s1
InChIKeyAUPVHWLJADKJBO-NSHDSACASA-N
MW336.44 g/mol
LogP-0.44
Rot. Bonds4

About 2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine

2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine (PubChem CID 89293471) has the molecular formula C15H28N8O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine
PubChem CID89293471
Molecular FormulaC15H28N8O
Molecular Weight336.44 g/mol
Exact Mass336.24
IUPAC Name2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine
SMILESC[C@@H](C(=O)N1CCN(C(C)(C)C)CC1)n1cc(CN=C(N)N)nn1
InChIInChI=1S/C15H28N8O/c1-11(23-10-12(19-20-23)9-18-14(16)17)13(24)21-5-7-22(8-6-21)15(2,3)4/h10-11H,5-9H2,1-4H3,(H4,16,17,18)/t11-/m0/s1
InChIKeyAUPVHWLJADKJBO-NSHDSACASA-N
XLogP-0.44
TPSA118.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine?
The IUPAC name of 2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine (CID 89293471) is 2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine.
What is the SMILES notation for 2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine?
The canonical SMILES for 2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine is C[C@@H](C(=O)N1CCN(C(C)(C)C)CC1)n1cc(CN=C(N)N)nn1.
What is the InChIKey of 2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine?
The InChIKey is AUPVHWLJADKJBO-NSHDSACASA-N. The full InChI is InChI=1S/C15H28N8O/c1-11(23-10-12(19-20-23)9-18-14(16)17)13(24)21-5-7-22(8-6-21)15(2,3)4/h10-11H,5-9H2,1-4H3,(H4,16,17,18)/t11-/m0/s1.
What are the key properties of 2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine?
2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine has a molecular weight of 336.44 g/mol, XLogP of -0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]guanidine is sourced from PubChem (CID 89293471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).