N'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide

C18H28N4 — CID 142910586

IUPACN'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide
SMILESCC/N=C(CCC12C=CC=CC1C2)/N=C(\N)C1CCNCC1
InChIInChI=1S/C18H28N4/c1-2-21-16(22-17(19)14-7-11-20-12-8-14)6-10-18-9-4-3-5-15(18)13-18/h3-5,9,14-15,20H,2,6-8,10-13H2,1H3,(H2,19,21,22)
InChIKeyOTFVLFSZEVZEDS-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.67
Rot. Bonds5

About N'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide

N'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide (PubChem CID 142910586) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is N'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide
PubChem CID142910586
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC NameN'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide
SMILESCC/N=C(CCC12C=CC=CC1C2)/N=C(\N)C1CCNCC1
InChIInChI=1S/C18H28N4/c1-2-21-16(22-17(19)14-7-11-20-12-8-14)6-10-18-9-4-3-5-15(18)13-18/h3-5,9,14-15,20H,2,6-8,10-13H2,1H3,(H2,19,21,22)
InChIKeyOTFVLFSZEVZEDS-UHFFFAOYSA-N
XLogP2.67
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide?
The IUPAC name of N'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide (CID 142910586) is N'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide.
What is the SMILES notation for N'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide?
The canonical SMILES for N'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide is CC/N=C(CCC12C=CC=CC1C2)/N=C(\N)C1CCNCC1.
What is the InChIKey of N'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide?
The InChIKey is OTFVLFSZEVZEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-2-21-16(22-17(19)14-7-11-20-12-8-14)6-10-18-9-4-3-5-15(18)13-18/h3-5,9,14-15,20H,2,6-8,10-13H2,1H3,(H2,19,21,22).
What are the key properties of N'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide?
N'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide has a molecular weight of 300.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-[2-(1-bicyclo[4.1.0]hepta-2,4-dienyl)ethyl]-N-ethylcarbonimidoyl]piperidine-4-carboximidamide is sourced from PubChem (CID 142910586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).