N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide

C20H30N2O3 — CID 109478463

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide
SMILESCC(C(=O)NCC(O)CN1CCc2ccccc2C1)C1CCOCC1
InChIInChI=1S/C20H30N2O3/c1-15(16-7-10-25-11-8-16)20(24)21-12-19(23)14-22-9-6-17-4-2-3-5-18(17)13-22/h2-5,15-16,19,23H,6-14H2,1H3,(H,21,24)
InChIKeyXLWKPURTVOFHNS-UHFFFAOYSA-N
MW346.47 g/mol
LogP1.58
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide (PubChem CID 109478463) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide
PubChem CID109478463
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide
SMILESCC(C(=O)NCC(O)CN1CCc2ccccc2C1)C1CCOCC1
InChIInChI=1S/C20H30N2O3/c1-15(16-7-10-25-11-8-16)20(24)21-12-19(23)14-22-9-6-17-4-2-3-5-18(17)13-22/h2-5,15-16,19,23H,6-14H2,1H3,(H,21,24)
InChIKeyXLWKPURTVOFHNS-UHFFFAOYSA-N
XLogP1.58
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(oxan-4-yl)propyl]benzamide
CID 147751852
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide
CID 146843257
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide
CID 147846071
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]oxane-3-carboxamide
CID 122136771
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;sulfane
CID 159383802
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide
CID 149236875
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(oxan-4-yl)acetamide
CID 120799294
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide
CID 76901932
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane
CID 144655554

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide (CID 109478463) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide is CC(C(=O)NCC(O)CN1CCc2ccccc2C1)C1CCOCC1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide?
The InChIKey is XLWKPURTVOFHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(16-7-10-25-11-8-16)20(24)21-12-19(23)14-22-9-6-17-4-2-3-5-18(17)13-22/h2-5,15-16,19,23H,6-14H2,1H3,(H,21,24).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide has a molecular weight of 346.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide is sourced from PubChem (CID 109478463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).