4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide

C17H21ClF3N3O2 — CID 147984040

IUPAC4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(CCCOCC)Cc1ccccc1Cl
InChIInChI=1S/C17H21ClF3N3O2/c1-2-26-9-5-8-24(11-12-6-3-4-7-13(12)18)16(25)14(22)10-15(23)17(19,20)21/h3-4,6-7,10,22H,2,5,8-9,11,23H2,1H3/b15-10?,22-14+
InChIKeyHMRILHVQAIWVRI-AYWODAGLSA-N
MW391.82 g/mol
LogP3.52
Rot. Bonds9

About 4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide

4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide (PubChem CID 147984040) has the molecular formula C17H21ClF3N3O2 and a molecular weight of 391.82 g/mol. Its IUPAC name is 4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide.

Molecular Properties

Compound Name4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide
PubChem CID147984040
Molecular FormulaC17H21ClF3N3O2
Molecular Weight391.82 g/mol
Exact Mass391.13
IUPAC Name4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(CCCOCC)Cc1ccccc1Cl
InChIInChI=1S/C17H21ClF3N3O2/c1-2-26-9-5-8-24(11-12-6-3-4-7-13(12)18)16(25)14(22)10-15(23)17(19,20)21/h3-4,6-7,10,22H,2,5,8-9,11,23H2,1H3/b15-10?,22-14+
InChIKeyHMRILHVQAIWVRI-AYWODAGLSA-N
XLogP3.52
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide?
The IUPAC name of 4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide (CID 147984040) is 4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide.
What is the SMILES notation for 4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide?
The canonical SMILES for 4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide is [H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(CCCOCC)Cc1ccccc1Cl.
What is the InChIKey of 4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide?
The InChIKey is HMRILHVQAIWVRI-AYWODAGLSA-N. The full InChI is InChI=1S/C17H21ClF3N3O2/c1-2-26-9-5-8-24(11-12-6-3-4-7-13(12)18)16(25)14(22)10-15(23)17(19,20)21/h3-4,6-7,10,22H,2,5,8-9,11,23H2,1H3/b15-10?,22-14+.
What are the key properties of 4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide?
4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide has a molecular weight of 391.82 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-5,5,5-trifluoro-2-iminopent-3-enamide is sourced from PubChem (CID 147984040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).