N-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide

C18H21FN2O2 — CID 143652874

IUPACN-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide
SMILESC=C(C)/C(=C\C=C/C)NC(=O)CC(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C18H21FN2O2/c1-5-6-7-16(12(2)3)21-18(23)11-17(22)20-14-9-8-13(4)15(19)10-14/h5-10H,2,11H2,1,3-4H3,(H,20,22)(H,21,23)/b6-5-,16-7+
InChIKeySDDDVJMPJAYHTJ-DKPKDLPHSA-N
MW316.38 g/mol
LogP3.62
Rot. Bonds6

About N-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide

N-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide (PubChem CID 143652874) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide
PubChem CID143652874
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC NameN-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide
SMILESC=C(C)/C(=C\C=C/C)NC(=O)CC(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C18H21FN2O2/c1-5-6-7-16(12(2)3)21-18(23)11-17(22)20-14-9-8-13(4)15(19)10-14/h5-10H,2,11H2,1,3-4H3,(H,20,22)(H,21,23)/b6-5-,16-7+
InChIKeySDDDVJMPJAYHTJ-DKPKDLPHSA-N
XLogP3.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide (CID 143652874) is N-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide is C=C(C)/C(=C\C=C/C)NC(=O)CC(=O)Nc1ccc(C)c(F)c1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide?
The InChIKey is SDDDVJMPJAYHTJ-DKPKDLPHSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-5-6-7-16(12(2)3)21-18(23)11-17(22)20-14-9-8-13(4)15(19)10-14/h5-10H,2,11H2,1,3-4H3,(H,20,22)(H,21,23)/b6-5-,16-7+.
What are the key properties of N-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide?
N-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide has a molecular weight of 316.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide is sourced from PubChem (CID 143652874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).