N-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide

C14H19N3O — CID 143246222

IUPACN-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide
SMILESC=C/C(=C\C(=C/C)NC(C)=O)Cn1ccnc1C
InChIInChI=1S/C14H19N3O/c1-5-13(9-14(6-2)16-12(4)18)10-17-8-7-15-11(17)3/h5-9H,1,10H2,2-4H3,(H,16,18)/b13-9+,14-6+
InChIKeyWYUVDYYQSFNGDY-WSPXSRFVSA-N
MW245.33 g/mol
LogP2.34
Rot. Bonds5

About N-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide

N-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide (PubChem CID 143246222) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is N-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide
PubChem CID143246222
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC NameN-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide
SMILESC=C/C(=C\C(=C/C)NC(C)=O)Cn1ccnc1C
InChIInChI=1S/C14H19N3O/c1-5-13(9-14(6-2)16-12(4)18)10-17-8-7-15-11(17)3/h5-9H,1,10H2,2-4H3,(H,16,18)/b13-9+,14-6+
InChIKeyWYUVDYYQSFNGDY-WSPXSRFVSA-N
XLogP2.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide?
The IUPAC name of N-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide (CID 143246222) is N-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide.
What is the SMILES notation for N-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide?
The canonical SMILES for N-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide is C=C/C(=C\C(=C/C)NC(C)=O)Cn1ccnc1C.
What is the InChIKey of N-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide?
The InChIKey is WYUVDYYQSFNGDY-WSPXSRFVSA-N. The full InChI is InChI=1S/C14H19N3O/c1-5-13(9-14(6-2)16-12(4)18)10-17-8-7-15-11(17)3/h5-9H,1,10H2,2-4H3,(H,16,18)/b13-9+,14-6+.
What are the key properties of N-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide?
N-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide has a molecular weight of 245.33 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide is sourced from PubChem (CID 143246222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).