2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline

C18H25ClN2O — CID 135190163

IUPAC2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline
SMILESC/C=C(\C=C(\Cl)CC)C(C)=NOCc1c(C)cccc1NC
InChIInChI=1S/C18H25ClN2O/c1-6-15(11-16(19)7-2)14(4)21-22-12-17-13(3)9-8-10-18(17)20-5/h6,8-11,20H,7,12H2,1-5H3/b15-6+,16-11+,21-14?
InChIKeyOBXUHUSNUOUZSX-FSGNZHAGSA-N
MW320.86 g/mol
LogP5.41
Rot. Bonds7

About 2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline

2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline (PubChem CID 135190163) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is 2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline.

Molecular Properties

Compound Name2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline
PubChem CID135190163
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline
SMILESC/C=C(\C=C(\Cl)CC)C(C)=NOCc1c(C)cccc1NC
InChIInChI=1S/C18H25ClN2O/c1-6-15(11-16(19)7-2)14(4)21-22-12-17-13(3)9-8-10-18(17)20-5/h6,8-11,20H,7,12H2,1-5H3/b15-6+,16-11+,21-14?
InChIKeyOBXUHUSNUOUZSX-FSGNZHAGSA-N
XLogP5.41
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.86
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline?
The IUPAC name of 2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline (CID 135190163) is 2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline.
What is the SMILES notation for 2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline?
The canonical SMILES for 2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline is C/C=C(\C=C(\Cl)CC)C(C)=NOCc1c(C)cccc1NC.
What is the InChIKey of 2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline?
The InChIKey is OBXUHUSNUOUZSX-FSGNZHAGSA-N. The full InChI is InChI=1S/C18H25ClN2O/c1-6-15(11-16(19)7-2)14(4)21-22-12-17-13(3)9-8-10-18(17)20-5/h6,8-11,20H,7,12H2,1-5H3/b15-6+,16-11+,21-14?.
What are the key properties of 2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline?
2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline has a molecular weight of 320.86 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(E,3E)-5-chloro-3-ethylidenehept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline is sourced from PubChem (CID 135190163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).