N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide

C22H26F3N5O3 — CID 59506210

About N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide

N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide (PubChem CID 59506210) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide.

Molecular Properties

• Compound Name: N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
• PubChem CID: 59506210
• Molecular Formula: C22H26F3N5O3
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.20
• IUPAC Name: N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(NCCCO)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C22H26F3N5O3/c1-13(15-5-8-18(28-9-2-10-31)17(11-15)22(23,24)25)29-19(32)12-20(33)30-16-6-3-14(4-7-16)21(26)27/h3-8,11,13,28,31H,2,9-10,12H2,1H3,(H3,26,27)(H,29,32)(H,30,33)
• InChIKey: SZKCZHVPSKFHGV-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 140.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?

The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide (CID 59506210) is N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide.

What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?

The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide is [H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(NCCCO)c(C(F)(F)F)c2)cc1.

What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?

The InChIKey is SZKCZHVPSKFHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-13(15-5-8-18(28-9-2-10-31)17(11-15)22(23,24)25)29-19(32)12-20(33)30-16-6-3-14(4-7-16)21(26)27/h3-8,11,13,28,31H,2,9-10,12H2,1H3,(H3,26,27)(H,29,32)(H,30,33).

What are the key properties of N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?

N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide has a molecular weight of 465.48 g/mol, XLogP of 2.99, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide is sourced from PubChem (CID 59506210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).