N-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide

C13H21ClN2O2 — CID 163949957

IUPACN-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide
SMILESC=C(Cl)/C(=C\C(=C)N(C)CCN(C)C(C)=O)OC
InChIInChI=1S/C13H21ClN2O2/c1-10(9-13(18-6)11(2)14)15(4)7-8-16(5)12(3)17/h9H,1-2,7-8H2,3-6H3/b13-9+
InChIKeyRYLDNJSWYXPFAH-UKTHLTGXSA-N
MW272.78 g/mol
LogP2.19
Rot. Bonds7

About N-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide

N-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide (PubChem CID 163949957) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is N-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide
PubChem CID163949957
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC NameN-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide
SMILESC=C(Cl)/C(=C\C(=C)N(C)CCN(C)C(C)=O)OC
InChIInChI=1S/C13H21ClN2O2/c1-10(9-13(18-6)11(2)14)15(4)7-8-16(5)12(3)17/h9H,1-2,7-8H2,3-6H3/b13-9+
InChIKeyRYLDNJSWYXPFAH-UKTHLTGXSA-N
XLogP2.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide
CID 142161971
1-[4-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-3-yl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 143413560
ethane;N-[2-[[(3E)-3-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide
CID 144090088
N-[2-[[(3E)-3-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide
CID 144090089

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide?
The IUPAC name of N-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide (CID 163949957) is N-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide?
The canonical SMILES for N-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide is C=C(Cl)/C(=C\C(=C)N(C)CCN(C)C(C)=O)OC.
What is the InChIKey of N-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide?
The InChIKey is RYLDNJSWYXPFAH-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H21ClN2O2/c1-10(9-13(18-6)11(2)14)15(4)7-8-16(5)12(3)17/h9H,1-2,7-8H2,3-6H3/b13-9+.
What are the key properties of N-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide?
N-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide has a molecular weight of 272.78 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3E)-5-chloro-4-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide is sourced from PubChem (CID 163949957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).