N-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide

C16H22N2O — CID 167075098

IUPACN-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide
SMILESC=C/C=N/C=C(C)/C(/C=C\C(=C)NC(=O)CC)=C/C
InChIInChI=1S/C16H22N2O/c1-6-11-17-12-13(4)15(7-2)10-9-14(5)18-16(19)8-3/h6-7,9-12H,1,5,8H2,2-4H3,(H,18,19)/b10-9-,13-12+,15-7+,17-11+
InChIKeySBYGOPPVKLGMJN-VBNSPMFXSA-N
MW258.37 g/mol
LogP3.69
Rot. Bonds7

About N-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide

N-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide (PubChem CID 167075098) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is N-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide.

Molecular Properties

Compound NameN-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide
PubChem CID167075098
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC NameN-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide
SMILESC=C/C=N/C=C(C)/C(/C=C\C(=C)NC(=O)CC)=C/C
InChIInChI=1S/C16H22N2O/c1-6-11-17-12-13(4)15(7-2)10-9-14(5)18-16(19)8-3/h6-7,9-12H,1,5,8H2,2-4H3,(H,18,19)/b10-9-,13-12+,15-7+,17-11+
InChIKeySBYGOPPVKLGMJN-VBNSPMFXSA-N
XLogP3.69
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide?
The IUPAC name of N-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide (CID 167075098) is N-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide.
What is the SMILES notation for N-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide?
The canonical SMILES for N-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide is C=C/C=N/C=C(C)/C(/C=C\C(=C)NC(=O)CC)=C/C.
What is the InChIKey of N-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide?
The InChIKey is SBYGOPPVKLGMJN-VBNSPMFXSA-N. The full InChI is InChI=1S/C16H22N2O/c1-6-11-17-12-13(4)15(7-2)10-9-14(5)18-16(19)8-3/h6-7,9-12H,1,5,8H2,2-4H3,(H,18,19)/b10-9-,13-12+,15-7+,17-11+.
What are the key properties of N-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide?
N-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide has a molecular weight of 258.37 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide is sourced from PubChem (CID 167075098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).