N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid

C20H28F3N3O4 — CID 71942467

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(CNC(=O)N1CCOCC1)N1CCc2ccccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-2-17(13-19-18(22)20-9-11-23-12-10-20)21-8-7-15-5-3-4-6-16(15)14-21;3-2(4,5)1(6)7/h3-6,17H,2,7-14H2,1H3,(H,19,22);(H,6,7)
InChIKeyNHATZAWCXBHGEI-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.50
Rot. Bonds4

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 71942467) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID71942467
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(CNC(=O)N1CCOCC1)N1CCc2ccccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-2-17(13-19-18(22)20-9-11-23-12-10-20)21-8-7-15-5-3-4-6-16(15)14-21;3-2(4,5)1(6)7/h3-6,17H,2,7-14H2,1H3,(H,19,22);(H,6,7)
InChIKeyNHATZAWCXBHGEI-UHFFFAOYSA-N
XLogP2.50
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 71942467) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is CCC(CNC(=O)N1CCOCC1)N1CCc2ccccc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NHATZAWCXBHGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.C2HF3O2/c1-2-17(13-19-18(22)20-9-11-23-12-10-20)21-8-7-15-5-3-4-6-16(15)14-21;3-2(4,5)1(6)7/h3-6,17H,2,7-14H2,1H3,(H,19,22);(H,6,7).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 431.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71942467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).