N'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide

C12H19N3 — CID 146558124

IUPACN'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide
SMILESC/C=c1/[nH]cc/c1=C(/N=C/N)C(C)(C)C
InChIInChI=1S/C12H19N3/c1-5-10-9(6-7-14-10)11(15-8-13)12(2,3)4/h5-8,14H,1-4H3,(H2,13,15)/b10-5+,11-9-
InChIKeyRFKHHHDYJLQKNF-NVQVXASISA-N
MW205.31 g/mol
LogP0.96
Rot. Bonds1

About N'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide

N'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide (PubChem CID 146558124) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is N'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide.

Molecular Properties

Compound NameN'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide
PubChem CID146558124
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC NameN'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide
SMILESC/C=c1/[nH]cc/c1=C(/N=C/N)C(C)(C)C
InChIInChI=1S/C12H19N3/c1-5-10-9(6-7-14-10)11(15-8-13)12(2,3)4/h5-8,14H,1-4H3,(H2,13,15)/b10-5+,11-9-
InChIKeyRFKHHHDYJLQKNF-NVQVXASISA-N
XLogP0.96
TPSA54.17 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide?
The IUPAC name of N'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide (CID 146558124) is N'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide.
What is the SMILES notation for N'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide?
The canonical SMILES for N'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide is C/C=c1/[nH]cc/c1=C(/N=C/N)C(C)(C)C.
What is the InChIKey of N'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide?
The InChIKey is RFKHHHDYJLQKNF-NVQVXASISA-N. The full InChI is InChI=1S/C12H19N3/c1-5-10-9(6-7-14-10)11(15-8-13)12(2,3)4/h5-8,14H,1-4H3,(H2,13,15)/b10-5+,11-9-.
What are the key properties of N'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide?
N'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide has a molecular weight of 205.31 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-1-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]-2,2-dimethylpropyl]methanimidamide is sourced from PubChem (CID 146558124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).