N-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

C21H32F3N3O3 — CID 53320211

IUPACN-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O.C2HF3O2/c1-2-19(23)22(13-6-12-20)18-10-15-21(16-11-18)14-9-17-7-4-3-5-8-17;3-2(4,5)1(6)7/h3-5,7-8,18H,2,6,9-16,20H2,1H3;(H,6,7)
InChIKeyADJRQLRLGDGOLN-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.91
Rot. Bonds8

About N-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

N-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 53320211) has the molecular formula C21H32F3N3O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID53320211
Molecular FormulaC21H32F3N3O3
Molecular Weight431.50 g/mol
Exact Mass431.24
IUPAC NameN-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O.C2HF3O2/c1-2-19(23)22(13-6-12-20)18-10-15-21(16-11-18)14-9-17-7-4-3-5-8-17;3-2(4,5)1(6)7/h3-5,7-8,18H,2,6,9-16,20H2,1H3;(H,6,7)
InChIKeyADJRQLRLGDGOLN-UHFFFAOYSA-N
XLogP2.91
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 53320211) is N-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)N(CCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ADJRQLRLGDGOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O.C2HF3O2/c1-2-19(23)22(13-6-12-20)18-10-15-21(16-11-18)14-9-17-7-4-3-5-8-17;3-2(4,5)1(6)7/h3-5,7-8,18H,2,6,9-16,20H2,1H3;(H,6,7).
What are the key properties of N-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
N-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 431.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53320211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).