4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid

C30H42F3N3O3 — CID 44530052

IUPAC4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCCN(Cc2ccc(C(=O)Nc3ccc(CCC)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H41N3O.C2HF3O2/c1-3-5-6-7-18-30-19-8-20-31(22-21-30)23-25-10-14-26(15-11-25)28(32)29-27-16-12-24(9-4-2)13-17-27;3-2(4,5)1(6)7/h10-17H,3-9,18-23H2,1-2H3,(H,29,32);(H,6,7)
InChIKeyBFHDYLMXKDQKPG-UHFFFAOYSA-N
MW549.68 g/mol
LogP6.61
Rot. Bonds11

About 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid

4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44530052) has the molecular formula C30H42F3N3O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44530052
Molecular FormulaC30H42F3N3O3
Molecular Weight549.68 g/mol
Exact Mass549.32
IUPAC Name4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCCN(Cc2ccc(C(=O)Nc3ccc(CCC)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H41N3O.C2HF3O2/c1-3-5-6-7-18-30-19-8-20-31(22-21-30)23-25-10-14-26(15-11-25)28(32)29-27-16-12-24(9-4-2)13-17-27;3-2(4,5)1(6)7/h10-17H,3-9,18-23H2,1-2H3,(H,29,32);(H,6,7)
InChIKeyBFHDYLMXKDQKPG-UHFFFAOYSA-N
XLogP6.61
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid (CID 44530052) is 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid is CCCCCCN1CCCN(Cc2ccc(C(=O)Nc3ccc(CCC)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BFHDYLMXKDQKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O.C2HF3O2/c1-3-5-6-7-18-30-19-8-20-31(22-21-30)23-25-10-14-26(15-11-25)28(32)29-27-16-12-24(9-4-2)13-17-27;3-2(4,5)1(6)7/h10-17H,3-9,18-23H2,1-2H3,(H,29,32);(H,6,7).
What are the key properties of 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid?
4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.68 g/mol, XLogP of 6.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hexyl-1,4-diazepan-1-yl)methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).