N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide

C17H19NO2 — CID 138967218

IUPACN-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide
SMILESC=CCC(CO)(CC=C)NC(=O)C#Cc1ccccc1
InChIInChI=1S/C17H19NO2/c1-3-12-17(14-19,13-4-2)18-16(20)11-10-15-8-6-5-7-9-15/h3-9,19H,1-2,12-14H2,(H,18,20)
InChIKeyLQSJIUZAYZIHBS-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.04
Rot. Bonds6

About N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide

N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide (PubChem CID 138967218) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide
PubChem CID138967218
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC NameN-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide
SMILESC=CCC(CO)(CC=C)NC(=O)C#Cc1ccccc1
InChIInChI=1S/C17H19NO2/c1-3-12-17(14-19,13-4-2)18-16(20)11-10-15-8-6-5-7-9-15/h3-9,19H,1-2,12-14H2,(H,18,20)
InChIKeyLQSJIUZAYZIHBS-UHFFFAOYSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cinnamamide, N-(1,1-dimethyl-2-hydroxyethyl)-
CID 6434080
Cinnamamide, N-(2-hydroxy-1-hydroxymethyl-1-methylethyl)-
CID 6434085
Cinnamamide, N-(1,1-bis(hydroxymethyl)-2-hydroxyethyl)-
CID 6434092
5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-propylhepta-2,4,6-trienamide
CID 123533304
2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide
CID 123756370
N-[3-(hydroxymethyl)penta-1,4-dien-3-yl]-3-phenylprop-2-ynamide
CID 134946496
(E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide
CID 138967028
N-(2-Hydroxy-1,1-dimethylethyl)-3-phenyl-2-propenamide
CID 35424
(E)-3-(4-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43416603
(E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43416627
(E)-3-(2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500809
(E)-3-(4-fluorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide
CID 55082301

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide (CID 138967218) is N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide is C=CCC(CO)(CC=C)NC(=O)C#Cc1ccccc1.
What is the InChIKey of N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide?
The InChIKey is LQSJIUZAYZIHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-3-12-17(14-19,13-4-2)18-16(20)11-10-15-8-6-5-7-9-15/h3-9,19H,1-2,12-14H2,(H,18,20).
What are the key properties of N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide?
N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide has a molecular weight of 269.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 138967218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).