N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide

C16H19NO — CID 129312840

IUPACN-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide
SMILESC=C/C=C(\C=C)c1ccc(CNC(=O)CC)cc1
InChIInChI=1S/C16H19NO/c1-4-7-14(5-2)15-10-8-13(9-11-15)12-17-16(18)6-3/h4-5,7-11H,1-2,6,12H2,3H3,(H,17,18)/b14-7+
InChIKeyCLWGCSZTOMPMRB-VGOFMYFVSA-N
MW241.33 g/mol
LogP3.47
Rot. Bonds6

About N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide

N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide (PubChem CID 129312840) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide
PubChem CID129312840
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC NameN-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide
SMILESC=C/C=C(\C=C)c1ccc(CNC(=O)CC)cc1
InChIInChI=1S/C16H19NO/c1-4-7-14(5-2)15-10-8-13(9-11-15)12-17-16(18)6-3/h4-5,7-11H,1-2,6,12H2,3H3,(H,17,18)/b14-7+
InChIKeyCLWGCSZTOMPMRB-VGOFMYFVSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide
CID 129312841
N-[(4-acetylphenyl)methyl]propanamide
CID 20825268
ethane;N-methyl-4-[(propanoylamino)methyl]benzamide
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CID 39162903
N-[[4-(ethylamino)phenyl]methyl]propanamide
CID 59197954
methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate
CID 143262000
[4-[(propanoylamino)methyl]phenyl] carbamate
CID 175552226
2-(4-acetylphenyl)-N-[(4-acetylphenyl)methyl]acetamide
CID 167869260
4-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]benzoic acid
CID 119165562
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate
CID 142529031
(1Z,3E)-3-(4-ethylphenyl)hexa-1,3,5-trien-1-amine
CID 118425061

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide?
The IUPAC name of N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide (CID 129312840) is N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide is C=C/C=C(\C=C)c1ccc(CNC(=O)CC)cc1.
What is the InChIKey of N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide?
The InChIKey is CLWGCSZTOMPMRB-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H19NO/c1-4-7-14(5-2)15-10-8-13(9-11-15)12-17-16(18)6-3/h4-5,7-11H,1-2,6,12H2,3H3,(H,17,18)/b14-7+.
What are the key properties of N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide?
N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide has a molecular weight of 241.33 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 129312840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).