N'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide

C16H29N7O — CID 89293474

IUPACN'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide
SMILESC/C(N)=N\Cc1cn([C@@H](C)C(=O)N2CCN(C(C)(C)C)CC2)nn1
InChIInChI=1S/C16H29N7O/c1-12(23-11-14(19-20-23)10-18-13(2)17)15(24)21-6-8-22(9-7-21)16(3,4)5/h11-12H,6-10H2,1-5H3,(H2,17,18)/t12-/m0/s1
InChIKeyDWLDWBFENGLDJC-LBPRGKRZSA-N
MW335.46 g/mol
LogP0.66
Rot. Bonds4

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

N'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide (PubChem CID 89293474) has the molecular formula C16H29N7O and a molecular weight of 335.46 g/mol. Its IUPAC name is N'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide.

Molecular Properties

Compound NameN'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide
PubChem CID89293474
Molecular FormulaC16H29N7O
Molecular Weight335.46 g/mol
Exact Mass335.24
IUPAC NameN'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide
SMILESC/C(N)=N\Cc1cn([C@@H](C)C(=O)N2CCN(C(C)(C)C)CC2)nn1
InChIInChI=1S/C16H29N7O/c1-12(23-11-14(19-20-23)10-18-13(2)17)15(24)21-6-8-22(9-7-21)16(3,4)5/h11-12H,6-10H2,1-5H3,(H2,17,18)/t12-/m0/s1
InChIKeyDWLDWBFENGLDJC-LBPRGKRZSA-N
XLogP0.66
TPSA92.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 50.66
H-Bond Donors ≤ 51
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 N'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide?
The IUPAC name of N'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide (CID 89293474) is N'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide.
What is the SMILES notation for N'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide?
The canonical SMILES for N'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide is C/C(N)=N\Cc1cn([C@@H](C)C(=O)N2CCN(C(C)(C)C)CC2)nn1.
What is the InChIKey of N'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide?
The InChIKey is DWLDWBFENGLDJC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H29N7O/c1-12(23-11-14(19-20-23)10-18-13(2)17)15(24)21-6-8-22(9-7-21)16(3,4)5/h11-12H,6-10H2,1-5H3,(H2,17,18)/t12-/m0/s1.
What are the key properties of N'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide?
N'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide has a molecular weight of 335.46 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide is sourced from PubChem (CID 89293474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).