4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde

C19H28N2O2 — CID 130216236

IUPAC4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde
SMILESC=NCCCOC(C)C(=C)N(C)CC1=C(C)C=CC(C=O)C=C1
InChIInChI=1S/C19H28N2O2/c1-15-7-8-18(14-22)9-10-19(15)13-21(5)16(2)17(3)23-12-6-11-20-4/h7-10,14,17-18H,2,4,6,11-13H2,1,3,5H3
InChIKeyIGNQJWLWUZCRDB-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.19
Rot. Bonds10

About 4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde

4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde (PubChem CID 130216236) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde
PubChem CID130216236
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde
SMILESC=NCCCOC(C)C(=C)N(C)CC1=C(C)C=CC(C=O)C=C1
InChIInChI=1S/C19H28N2O2/c1-15-7-8-18(14-22)9-10-19(15)13-21(5)16(2)17(3)23-12-6-11-20-4/h7-10,14,17-18H,2,4,6,11-13H2,1,3,5H3
InChIKeyIGNQJWLWUZCRDB-UHFFFAOYSA-N
XLogP3.19
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde?
The IUPAC name of 4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde (CID 130216236) is 4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde?
The canonical SMILES for 4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde is C=NCCCOC(C)C(=C)N(C)CC1=C(C)C=CC(C=O)C=C1.
What is the InChIKey of 4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde?
The InChIKey is IGNQJWLWUZCRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-15-7-8-18(14-22)9-10-19(15)13-21(5)16(2)17(3)23-12-6-11-20-4/h7-10,14,17-18H,2,4,6,11-13H2,1,3,5H3.
What are the key properties of 4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde?
4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde has a molecular weight of 316.45 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 130216236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).