1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one

C15H27N3O2 — CID 126496272

IUPAC1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one
SMILESC#CCCCCC(=O)CNCCNCCOCCN=C
InChIInChI=1S/C15H27N3O2/c1-3-4-5-6-7-15(19)14-18-9-8-17-11-13-20-12-10-16-2/h1,17-18H,2,4-14H2
InChIKeyBEDCYGKQGVDSRQ-UHFFFAOYSA-N
MW281.40 g/mol
LogP0.65
Rot. Bonds15

About 1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one

1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one (PubChem CID 126496272) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one.

Molecular Properties

Compound Name1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one
PubChem CID126496272
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one
SMILESC#CCCCCC(=O)CNCCNCCOCCN=C
InChIInChI=1S/C15H27N3O2/c1-3-4-5-6-7-15(19)14-18-9-8-17-11-13-20-12-10-16-2/h1,17-18H,2,4-14H2
InChIKeyBEDCYGKQGVDSRQ-UHFFFAOYSA-N
XLogP0.65
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethylamino)hex-5-yn-2-one
CID 116591614
6-(hex-5-ynylamino)hexanoic acid
CID 106212008
1-(benzylamino)non-8-yn-2-one
CID 165465735
5-[2-[2-[2-[2-[2-[2-[3-(2-prop-2-ynoxyethylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 122688280
1-bromooct-7-yn-2-one
CID 46180063
N-(2-chloroprop-2-enyl)hex-5-yn-1-amine
CID 106211664
1-(2-methoxyethoxy)oct-7-yn-3-one
CID 102927462
heptadec-16-ynoic acid
CID 5312626
3-(hex-5-ynylamino)propanamide
CID 106211456
3-[3-(but-3-ynylamino)propoxy]propan-1-ol
CID 156883208
N-[2-(2-methylpropoxy)ethyl]hex-5-yn-1-amine
CID 106211399
1-(2-methoxyethylamino)tetradecan-2-one
CID 116591607

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one?
The IUPAC name of 1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one (CID 126496272) is 1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one.
What is the SMILES notation for 1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one?
The canonical SMILES for 1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one is C#CCCCCC(=O)CNCCNCCOCCN=C.
What is the InChIKey of 1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one?
The InChIKey is BEDCYGKQGVDSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-3-4-5-6-7-15(19)14-18-9-8-17-11-13-20-12-10-16-2/h1,17-18H,2,4-14H2.
What are the key properties of 1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one?
1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one has a molecular weight of 281.40 g/mol, XLogP of 0.65, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(methylideneamino)ethoxy]ethylamino]ethylamino]oct-7-yn-2-one is sourced from PubChem (CID 126496272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).