2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-propylamino]-N-[(2E,4E)-6-methyl-5-phenoxyhepta-2,4,6-trien-2-yl]acetamide

C31H36ClN7O3 — CID 154939705

About 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-propylamino]-N-[(2E,4E)-6-methyl-5-phenoxyhepta-2,4,6-trien-2-yl]acetamide

2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-propylamino]-N-[(2E,4E)-6-methyl-5-phenoxyhepta-2,4,6-trien-2-yl]acetamide (PubChem CID 154939705) has the molecular formula C31H36ClN7O3 and a molecular weight of 590.13 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-propylamino]-N-[(2E,4E)-6-methyl-5-phenoxyhepta-2,4,6-trien-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-propylamino]-N-[(2E,4E)-6-methyl-5-phenoxyhepta-2,4,6-trien-2-yl]acetamide
• PubChem CID: 154939705
• Molecular Formula: C31H36ClN7O3
• Molecular Weight: 590.13 g/mol
• Exact Mass: 589.26
• IUPAC Name: 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-propylamino]-N-[(2E,4E)-6-methyl-5-phenoxyhepta-2,4,6-trien-2-yl]acetamide
• SMILES: C=C(C)/C(=C\C=C(/C)NC(=O)CN(CCC)C(COc1ccccc1Cl)c1nnnn1CCC#N)Oc1ccccc1
• InChI: InChI=1S/C31H36ClN7O3/c1-5-19-38(21-30(40)34-24(4)16-17-28(23(2)3)42-25-12-7-6-8-13-25)27(22-41-29-15-10-9-14-26(29)32)31-35-36-37-39(31)20-11-18-33/h6-10,12-17,27H,2,5,11,19-22H2,1,3-4H3,(H,34,40)/b24-16+,28-17+
• InChIKey: SDXGYFQZYJQHHM-PNYPJNSXSA-N
• XLogP: 5.63
• TPSA: 118.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.13
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-propylamino]-N-[(2E,4E)-6-methyl-5-phenoxyhepta-2,4,6-trien-2-yl]acetamide?

The IUPAC name of 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-propylamino]-N-[(2E,4E)-6-methyl-5-phenoxyhepta-2,4,6-trien-2-yl]acetamide (CID 154939705) is 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-propylamino]-N-[(2E,4E)-6-methyl-5-phenoxyhepta-2,4,6-trien-2-yl]acetamide.

What is the SMILES notation for 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-propylamino]-N-[(2E,4E)-6-methyl-5-phenoxyhepta-2,4,6-trien-2-yl]acetamide?

The canonical SMILES for 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-propylamino]-N-[(2E,4E)-6-methyl-5-phenoxyhepta-2,4,6-trien-2-yl]acetamide is C=C(C)/C(=C\C=C(/C)NC(=O)CN(CCC)C(COc1ccccc1Cl)c1nnnn1CCC#N)Oc1ccccc1.

What is the InChIKey of 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-propylamino]-N-[(2E,4E)-6-methyl-5-phenoxyhepta-2,4,6-trien-2-yl]acetamide?

The InChIKey is SDXGYFQZYJQHHM-PNYPJNSXSA-N. The full InChI is InChI=1S/C31H36ClN7O3/c1-5-19-38(21-30(40)34-24(4)16-17-28(23(2)3)42-25-12-7-6-8-13-25)27(22-41-29-15-10-9-14-26(29)32)31-35-36-37-39(31)20-11-18-33/h6-10,12-17,27H,2,5,11,19-22H2,1,3-4H3,(H,34,40)/b24-16+,28-17+.

What are the key properties of 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-propylamino]-N-[(2E,4E)-6-methyl-5-phenoxyhepta-2,4,6-trien-2-yl]acetamide?

2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-propylamino]-N-[(2E,4E)-6-methyl-5-phenoxyhepta-2,4,6-trien-2-yl]acetamide has a molecular weight of 590.13 g/mol, XLogP of 5.63, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-chlorophenoxy)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]-propylamino]-N-[(2E,4E)-6-methyl-5-phenoxyhepta-2,4,6-trien-2-yl]acetamide is sourced from PubChem (CID 154939705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).