2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline

C23H32N2O2 — CID 135190421

IUPAC2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline
SMILESC/C=C(\C=C(/CC)OCC#CCC)C(C)=NOCc1c(C)cccc1NC
InChIInChI=1S/C23H32N2O2/c1-7-10-11-15-26-21(9-3)16-20(8-2)19(5)25-27-17-22-18(4)13-12-14-23(22)24-6/h8,12-14,16,24H,7,9,15,17H2,1-6H3/b20-8+,21-16+,25-19?
InChIKeyNHCOVTVZOPDIOR-RJXGUKFTSA-N
MW368.52 g/mol
LogP5.60
Rot. Bonds9

About 2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline

2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline (PubChem CID 135190421) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline.

Molecular Properties

Compound Name2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline
PubChem CID135190421
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline
SMILESC/C=C(\C=C(/CC)OCC#CCC)C(C)=NOCc1c(C)cccc1NC
InChIInChI=1S/C23H32N2O2/c1-7-10-11-15-26-21(9-3)16-20(8-2)19(5)25-27-17-22-18(4)13-12-14-23(22)24-6/h8,12-14,16,24H,7,9,15,17H2,1-6H3/b20-8+,21-16+,25-19?
InChIKeyNHCOVTVZOPDIOR-RJXGUKFTSA-N
XLogP5.60
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline?
The IUPAC name of 2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline (CID 135190421) is 2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline.
What is the SMILES notation for 2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline?
The canonical SMILES for 2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline is C/C=C(\C=C(/CC)OCC#CCC)C(C)=NOCc1c(C)cccc1NC.
What is the InChIKey of 2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline?
The InChIKey is NHCOVTVZOPDIOR-RJXGUKFTSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-7-10-11-15-26-21(9-3)16-20(8-2)19(5)25-27-17-22-18(4)13-12-14-23(22)24-6/h8,12-14,16,24H,7,9,15,17H2,1-6H3/b20-8+,21-16+,25-19?.
What are the key properties of 2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline?
2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline has a molecular weight of 368.52 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(E,3E)-3-ethylidene-5-pent-2-ynoxyhept-4-en-2-ylidene]amino]oxymethyl]-N,3-dimethylaniline is sourced from PubChem (CID 135190421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).