(E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide

C9H16ClN3 — CID 91034353

IUPAC(E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide
SMILESCC/C=C(Cl)\C(=N/C)C(\N)=N\CC
InChIInChI=1S/C9H16ClN3/c1-4-6-7(10)8(12-3)9(11)13-5-2/h6H,4-5H2,1-3H3,(H2,11,13)/b7-6+,12-8+
InChIKeyXQTUPNJKGMRXRY-ZYUHXDNHSA-N
MW201.70 g/mol
LogP1.97
Rot. Bonds4

About (E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide

(E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide (PubChem CID 91034353) has the molecular formula C9H16ClN3 and a molecular weight of 201.70 g/mol. Its IUPAC name is (E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide.

Molecular Properties

Compound Name(E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide
PubChem CID91034353
Molecular FormulaC9H16ClN3
Molecular Weight201.70 g/mol
Exact Mass201.10
IUPAC Name(E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide
SMILESCC/C=C(Cl)\C(=N/C)C(\N)=N\CC
InChIInChI=1S/C9H16ClN3/c1-4-6-7(10)8(12-3)9(11)13-5-2/h6H,4-5H2,1-3H3,(H2,11,13)/b7-6+,12-8+
InChIKeyXQTUPNJKGMRXRY-ZYUHXDNHSA-N
XLogP1.97
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 51.97
H-Bond Donors ≤ 51
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 (E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide?
The IUPAC name of (E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide (CID 91034353) is (E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide.
What is the SMILES notation for (E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide?
The canonical SMILES for (E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide is CC/C=C(Cl)\C(=N/C)C(\N)=N\CC.
What is the InChIKey of (E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide?
The InChIKey is XQTUPNJKGMRXRY-ZYUHXDNHSA-N. The full InChI is InChI=1S/C9H16ClN3/c1-4-6-7(10)8(12-3)9(11)13-5-2/h6H,4-5H2,1-3H3,(H2,11,13)/b7-6+,12-8+.
What are the key properties of (E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide?
(E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide has a molecular weight of 201.70 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N'-ethyl-2-methyliminohex-3-enimidamide is sourced from PubChem (CID 91034353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).