N-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide

C16H15N3O — CID 166876286

IUPACN-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide
SMILESN/C(=N\c1cc#ccc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C16H15N3O/c17-16(18-14-9-5-2-6-10-14)19-15(20)12-11-13-7-3-1-4-8-13/h1,3-5,7-10H,11-12H2,(H3,17,18,19,20)
InChIKeySAEIQAYQRULHLK-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.98
Rot. Bonds4

About N-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide

N-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide (PubChem CID 166876286) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is N-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide
PubChem CID166876286
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC NameN-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide
SMILESN/C(=N\c1cc#ccc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C16H15N3O/c17-16(18-14-9-5-2-6-10-14)19-15(20)12-11-13-7-3-1-4-8-13/h1,3-5,7-10H,11-12H2,(H3,17,18,19,20)
InChIKeySAEIQAYQRULHLK-UHFFFAOYSA-N
XLogP1.98
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide?
The IUPAC name of N-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide (CID 166876286) is N-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide.
What is the SMILES notation for N-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide?
The canonical SMILES for N-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide is N/C(=N\c1cc#ccc1)NC(=O)CCc1ccccc1.
What is the InChIKey of N-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide?
The InChIKey is SAEIQAYQRULHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c17-16(18-14-9-5-2-6-10-14)19-15(20)12-11-13-7-3-1-4-8-13/h1,3-5,7-10H,11-12H2,(H3,17,18,19,20).
What are the key properties of N-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide?
N-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide has a molecular weight of 265.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-cyclohexa-1,5-dien-3-yn-1-ylcarbamimidoyl)-3-phenylpropanamide is sourced from PubChem (CID 166876286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).