4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide

C23H33F2N3O2 — CID 123532551

IUPAC4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide
SMILESCCC(F)(F)OCCNC(=O)c1ccc(N)c(/C=N/CC2CCC=CCCC2)c1C
InChIInChI=1S/C23H33F2N3O2/c1-3-23(24,25)30-14-13-28-22(29)19-11-12-21(26)20(17(19)2)16-27-15-18-9-7-5-4-6-8-10-18/h4-5,11-12,16,18H,3,6-10,13-15,26H2,1-2H3,(H,28,29)/b5-4?,27-16+
InChIKeyNNXUTRBAEKZCBY-KNHFTSEXSA-N
MW421.53 g/mol
LogP4.88
Rot. Bonds9

About 4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide

4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide (PubChem CID 123532551) has the molecular formula C23H33F2N3O2 and a molecular weight of 421.53 g/mol. Its IUPAC name is 4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide
PubChem CID123532551
Molecular FormulaC23H33F2N3O2
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Name4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide
SMILESCCC(F)(F)OCCNC(=O)c1ccc(N)c(/C=N/CC2CCC=CCCC2)c1C
InChIInChI=1S/C23H33F2N3O2/c1-3-23(24,25)30-14-13-28-22(29)19-11-12-21(26)20(17(19)2)16-27-15-18-9-7-5-4-6-8-10-18/h4-5,11-12,16,18H,3,6-10,13-15,26H2,1-2H3,(H,28,29)/b5-4?,27-16+
InChIKeyNNXUTRBAEKZCBY-KNHFTSEXSA-N
XLogP4.88
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide?
The IUPAC name of 4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide (CID 123532551) is 4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide.
What is the SMILES notation for 4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide?
The canonical SMILES for 4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide is CCC(F)(F)OCCNC(=O)c1ccc(N)c(/C=N/CC2CCC=CCCC2)c1C.
What is the InChIKey of 4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide?
The InChIKey is NNXUTRBAEKZCBY-KNHFTSEXSA-N. The full InChI is InChI=1S/C23H33F2N3O2/c1-3-23(24,25)30-14-13-28-22(29)19-11-12-21(26)20(17(19)2)16-27-15-18-9-7-5-4-6-8-10-18/h4-5,11-12,16,18H,3,6-10,13-15,26H2,1-2H3,(H,28,29)/b5-4?,27-16+.
What are the key properties of 4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide?
4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide has a molecular weight of 421.53 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(cyclooct-4-en-1-ylmethyliminomethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-2-methylbenzamide is sourced from PubChem (CID 123532551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).