N-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide

C17H26N4 — CID 176534052

IUPACN-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide
SMILES[H]/N=C/N=C1\NC=C\C1=C/CCCC(CC)N1CCCC1=C
InChIInChI=1S/C17H26N4/c1-3-16(21-12-6-7-14(21)2)9-5-4-8-15-10-11-19-17(15)20-13-18/h8,10-11,13,16H,2-7,9,12H2,1H3,(H2,18,19,20)/b15-8+
InChIKeyIKXUZXWGDMGEHW-OVCLIPMQSA-N
MW286.42 g/mol
LogP3.59
Rot. Bonds7

About N-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide

N-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide (PubChem CID 176534052) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is N-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide.

Molecular Properties

Compound NameN-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide
PubChem CID176534052
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC NameN-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide
SMILES[H]/N=C/N=C1\NC=C\C1=C/CCCC(CC)N1CCCC1=C
InChIInChI=1S/C17H26N4/c1-3-16(21-12-6-7-14(21)2)9-5-4-8-15-10-11-19-17(15)20-13-18/h8,10-11,13,16H,2-7,9,12H2,1H3,(H2,18,19,20)/b15-8+
InChIKeyIKXUZXWGDMGEHW-OVCLIPMQSA-N
XLogP3.59
TPSA51.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide?
The IUPAC name of N-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide (CID 176534052) is N-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide.
What is the SMILES notation for N-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide?
The canonical SMILES for N-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide is [H]/N=C/N=C1\NC=C\C1=C/CCCC(CC)N1CCCC1=C.
What is the InChIKey of N-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide?
The InChIKey is IKXUZXWGDMGEHW-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H26N4/c1-3-16(21-12-6-7-14(21)2)9-5-4-8-15-10-11-19-17(15)20-13-18/h8,10-11,13,16H,2-7,9,12H2,1H3,(H2,18,19,20)/b15-8+.
What are the key properties of N-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide?
N-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide has a molecular weight of 286.42 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-[5-(2-methylidenepyrrolidin-1-yl)heptylidene]-1H-pyrrol-2-ylidene]methanimidamide is sourced from PubChem (CID 176534052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).