N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O5 — CID 25010817

IUPACN-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCCN1CCC(NCCNC(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O.2C2HF3O2/c1-2-12-20-13-8-16(9-14-20)18-10-11-19-17(21)15-6-4-3-5-7-15;2*3-2(4,5)1(6)7/h3-7,16,18H,2,8-14H2,1H3,(H,19,21);2*(H,6,7)
InChIKeyCUETXGAOZKVPGB-UHFFFAOYSA-N
MW517.47 g/mol
LogP3.15
Rot. Bonds7

About N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 25010817) has the molecular formula C21H29F6N3O5 and a molecular weight of 517.47 g/mol. Its IUPAC name is N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID25010817
Molecular FormulaC21H29F6N3O5
Molecular Weight517.47 g/mol
Exact Mass517.20
IUPAC NameN-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCCN1CCC(NCCNC(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O.2C2HF3O2/c1-2-12-20-13-8-16(9-14-20)18-10-11-19-17(21)15-6-4-3-5-7-15;2*3-2(4,5)1(6)7/h3-7,16,18H,2,8-14H2,1H3,(H,19,21);2*(H,6,7)
InChIKeyCUETXGAOZKVPGB-UHFFFAOYSA-N
XLogP3.15
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-methylbenzamide;bis(2,2,2-trifluoroacetic acid)
CID 25010779
N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid)
CID 25010801
N-(3,3-diphenylpropyl)-1-propylpiperidin-4-amine
CID 2846321
N-[1-oxo-3-phenyl-1-[(1-propylpiperidin-4-yl)amino]propan-2-yl]benzamide
CID 78810004
ethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 25010852
N-[3-(4-aminopiperidin-1-yl)propyl]benzamide
CID 118533812
2-phenyl-1-[(1-propylpiperidin-4-yl)amino]propan-2-ol
CID 62374506
N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide
CID 17249951
3-hydroxy-N-(1-propylpiperidin-4-yl)benzamide
CID 60664742
3-methyl-N-(1-propylpiperidin-4-yl)benzamide
CID 17249825
1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536500
N-[4-(4-ethylpiperazin-1-yl)butyl]benzamide
CID 110442914

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 25010817) is N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid) is CCCN1CCC(NCCNC(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CUETXGAOZKVPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.2C2HF3O2/c1-2-12-20-13-8-16(9-14-20)18-10-11-19-17(21)15-6-4-3-5-7-15;2*3-2(4,5)1(6)7/h3-7,16,18H,2,8-14H2,1H3,(H,19,21);2*(H,6,7).
What are the key properties of N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 517.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25010817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).