N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide

C17H25N3O3 — CID 91829594

IUPACN-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
SMILESCC(C)=CCC/C(C)=C/CNC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H25N3O3/c1-13(2)5-4-6-14(3)7-10-18-15(21)8-11-20-12-9-16(22)19-17(20)23/h5,7,9,12H,4,6,8,10-11H2,1-3H3,(H,18,21)(H,19,22,23)/b14-7+
InChIKeyDUJFBZSTWTUWSU-VGOFMYFVSA-N
MW319.41 g/mol
LogP1.74
Rot. Bonds8

About N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide

N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide (PubChem CID 91829594) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
PubChem CID91829594
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
SMILESCC(C)=CCC/C(C)=C/CNC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H25N3O3/c1-13(2)5-4-6-14(3)7-10-18-15(21)8-11-20-12-9-16(22)19-17(20)23/h5,7,9,12H,4,6,8,10-11H2,1-3H3,(H,18,21)(H,19,22,23)/b14-7+
InChIKeyDUJFBZSTWTUWSU-VGOFMYFVSA-N
XLogP1.74
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
The IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide (CID 91829594) is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide.
What is the SMILES notation for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
The canonical SMILES for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide is CC(C)=CCC/C(C)=C/CNC(=O)CCn1ccc(=O)[nH]c1=O.
What is the InChIKey of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
The InChIKey is DUJFBZSTWTUWSU-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13(2)5-4-6-14(3)7-10-18-15(21)8-11-20-12-9-16(22)19-17(20)23/h5,7,9,12H,4,6,8,10-11H2,1-3H3,(H,18,21)(H,19,22,23)/b14-7+.
What are the key properties of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide has a molecular weight of 319.41 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide is sourced from PubChem (CID 91829594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).