N-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide

C9H16ClN3 — CID 118906538

IUPACN-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide
SMILESC=C(Cl)/C=C(\C)N/C=N/CCNC
InChIInChI=1S/C9H16ClN3/c1-8(10)6-9(2)13-7-12-5-4-11-3/h6-7,11H,1,4-5H2,2-3H3,(H,12,13)/b9-6+
InChIKeyAZQHPUVAOCCAPQ-RMKNXTFCSA-N
MW201.70 g/mol
LogP1.48
Rot. Bonds6

About N-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide

N-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide (PubChem CID 118906538) has the molecular formula C9H16ClN3 and a molecular weight of 201.70 g/mol. Its IUPAC name is N-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide.

Molecular Properties

Compound NameN-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide
PubChem CID118906538
Molecular FormulaC9H16ClN3
Molecular Weight201.70 g/mol
Exact Mass201.10
IUPAC NameN-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide
SMILESC=C(Cl)/C=C(\C)N/C=N/CCNC
InChIInChI=1S/C9H16ClN3/c1-8(10)6-9(2)13-7-12-5-4-11-3/h6-7,11H,1,4-5H2,2-3H3,(H,12,13)/b9-6+
InChIKeyAZQHPUVAOCCAPQ-RMKNXTFCSA-N
XLogP1.48
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide?
The IUPAC name of N-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide (CID 118906538) is N-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide.
What is the SMILES notation for N-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide?
The canonical SMILES for N-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide is C=C(Cl)/C=C(\C)N/C=N/CCNC.
What is the InChIKey of N-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide?
The InChIKey is AZQHPUVAOCCAPQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H16ClN3/c1-8(10)6-9(2)13-7-12-5-4-11-3/h6-7,11H,1,4-5H2,2-3H3,(H,12,13)/b9-6+.
What are the key properties of N-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide?
N-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide has a molecular weight of 201.70 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide is sourced from PubChem (CID 118906538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).