2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide

C16H29N3O2 — CID 142391052

IUPAC2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide
SMILESC=C/C=C\C(=C)OCCCN(C)CCN(C)CC(=O)NC
InChIInChI=1S/C16H29N3O2/c1-6-7-9-15(2)21-13-8-10-18(4)11-12-19(5)14-16(20)17-3/h6-7,9H,1-2,8,10-14H2,3-5H3,(H,17,20)/b9-7-
InChIKeyDBPGURWMPMHWGJ-CLFYSBASSA-N
MW295.43 g/mol
LogP1.26
Rot. Bonds12

About 2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide

2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide (PubChem CID 142391052) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide
PubChem CID142391052
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide
SMILESC=C/C=C\C(=C)OCCCN(C)CCN(C)CC(=O)NC
InChIInChI=1S/C16H29N3O2/c1-6-7-9-15(2)21-13-8-10-18(4)11-12-19(5)14-16(20)17-3/h6-7,9H,1-2,8,10-14H2,3-5H3,(H,17,20)/b9-7-
InChIKeyDBPGURWMPMHWGJ-CLFYSBASSA-N
XLogP1.26
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide?
The IUPAC name of 2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide (CID 142391052) is 2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide is C=C/C=C\C(=C)OCCCN(C)CCN(C)CC(=O)NC.
What is the InChIKey of 2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide?
The InChIKey is DBPGURWMPMHWGJ-CLFYSBASSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-6-7-9-15(2)21-13-8-10-18(4)11-12-19(5)14-16(20)17-3/h6-7,9H,1-2,8,10-14H2,3-5H3,(H,17,20)/b9-7-.
What are the key properties of 2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide?
2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide has a molecular weight of 295.43 g/mol, XLogP of 1.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 142391052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).