3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C24H29F3N2O3 — CID 68603863

IUPAC3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc(-c2cccc(CCNCC3CCCCC3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O.C2HF3O2/c23-22(25)21-11-5-10-20(15-21)19-9-4-8-17(14-19)12-13-24-16-18-6-2-1-3-7-18;3-2(4,5)1(6)7/h4-5,8-11,14-15,18,24H,1-3,6-7,12-13,16H2,(H2,23,25);(H,6,7)
InChIKeyDBLYDCVJTLVYQS-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.80
Rot. Bonds7

About 3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 68603863) has the molecular formula C24H29F3N2O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID68603863
Molecular FormulaC24H29F3N2O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc(-c2cccc(CCNCC3CCCCC3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O.C2HF3O2/c23-22(25)21-11-5-10-20(15-21)19-9-4-8-17(14-19)12-13-24-16-18-6-2-1-3-7-18;3-2(4,5)1(6)7/h4-5,8-11,14-15,18,24H,1-3,6-7,12-13,16H2,(H2,23,25);(H,6,7)
InChIKeyDBLYDCVJTLVYQS-UHFFFAOYSA-N
XLogP4.80
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 68603863) is 3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is NC(=O)c1cccc(-c2cccc(CCNCC3CCCCC3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is DBLYDCVJTLVYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O.C2HF3O2/c23-22(25)21-11-5-10-20(15-21)19-9-4-8-17(14-19)12-13-24-16-18-6-2-1-3-7-18;3-2(4,5)1(6)7/h4-5,8-11,14-15,18,24H,1-3,6-7,12-13,16H2,(H2,23,25);(H,6,7).
What are the key properties of 3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.50 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(cyclohexylmethylamino)ethyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68603863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).