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

C13H22N2O — CID 143505107

IUPACN-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylpropanamide
SMILESC=C/C=C\C(=C)N(C)CCN(C)C(=O)CC
InChIInChI=1S/C13H22N2O/c1-6-8-9-12(3)14(4)10-11-15(5)13(16)7-2/h6,8-9H,1,3,7,10-11H2,2,4-5H3/b9-8-
InChIKeyUELIWDOFTJQXFI-HJWRWDBZSA-N
MW222.33 g/mol
LogP2.04
Rot. Bonds7

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

N-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylpropanamide (PubChem CID 143505107) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylpropanamide
PubChem CID143505107
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylpropanamide
SMILESC=C/C=C\C(=C)N(C)CCN(C)C(=O)CC
InChIInChI=1S/C13H22N2O/c1-6-8-9-12(3)14(4)10-11-15(5)13(16)7-2/h6,8-9H,1,3,7,10-11H2,2,4-5H3/b9-8-
InChIKeyUELIWDOFTJQXFI-HJWRWDBZSA-N
XLogP2.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylpropanamide?
The IUPAC name of N-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylpropanamide (CID 143505107) is N-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylpropanamide.
What is the SMILES notation for N-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylpropanamide?
The canonical SMILES for N-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylpropanamide is C=C/C=C\C(=C)N(C)CCN(C)C(=O)CC.
What is the InChIKey of N-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylpropanamide?
The InChIKey is UELIWDOFTJQXFI-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H22N2O/c1-6-8-9-12(3)14(4)10-11-15(5)13(16)7-2/h6,8-9H,1,3,7,10-11H2,2,4-5H3/b9-8-.
What are the key properties of N-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylpropanamide?
N-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylpropanamide has a molecular weight of 222.33 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylpropanamide is sourced from PubChem (CID 143505107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).