N-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide

C18H27N3O — CID 145075544

IUPACN-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide
SMILESC=c1cncc/c1=C(/C=C\C)N(CC)CCCN(C)C(C)=O
InChIInChI=1S/C18H27N3O/c1-6-9-18(17-10-11-19-14-15(17)3)21(7-2)13-8-12-20(5)16(4)22/h6,9-11,14H,3,7-8,12-13H2,1-2,4-5H3/b9-6-,18-17+
InChIKeyWEYMODXTEIJHSJ-XLHGLPQFSA-N
MW301.43 g/mol
LogP1.37
Rot. Bonds7

About N-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide

N-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide (PubChem CID 145075544) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide
PubChem CID145075544
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC NameN-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide
SMILESC=c1cncc/c1=C(/C=C\C)N(CC)CCCN(C)C(C)=O
InChIInChI=1S/C18H27N3O/c1-6-9-18(17-10-11-19-14-15(17)3)21(7-2)13-8-12-20(5)16(4)22/h6,9-11,14H,3,7-8,12-13H2,1-2,4-5H3/b9-6-,18-17+
InChIKeyWEYMODXTEIJHSJ-XLHGLPQFSA-N
XLogP1.37
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide?
The IUPAC name of N-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide (CID 145075544) is N-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide.
What is the SMILES notation for N-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide?
The canonical SMILES for N-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide is C=c1cncc/c1=C(/C=C\C)N(CC)CCCN(C)C(C)=O.
What is the InChIKey of N-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide?
The InChIKey is WEYMODXTEIJHSJ-XLHGLPQFSA-N. The full InChI is InChI=1S/C18H27N3O/c1-6-9-18(17-10-11-19-14-15(17)3)21(7-2)13-8-12-20(5)16(4)22/h6,9-11,14H,3,7-8,12-13H2,1-2,4-5H3/b9-6-,18-17+.
What are the key properties of N-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide?
N-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide has a molecular weight of 301.43 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethyl-[(Z,1E)-1-(3-methylidene-4-pyridinylidene)but-2-enyl]amino]propyl]-N-methylacetamide is sourced from PubChem (CID 145075544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).