N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide

C23H31N3O3 — CID 25292513

IUPACN-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C23H31N3O3/c1-18(27)25-11-10-24-14-19-5-4-8-23(13-19)29-17-22(28)16-26-12-9-20-6-2-3-7-21(20)15-26/h2-8,13,22,24,28H,9-12,14-17H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyVMNDUGDKANMFMX-QFIPXVFZSA-N
MW397.52 g/mol
LogP1.71
Rot. Bonds10

About N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide

N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide (PubChem CID 25292513) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide
PubChem CID25292513
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C23H31N3O3/c1-18(27)25-11-10-24-14-19-5-4-8-23(13-19)29-17-22(28)16-26-12-9-20-6-2-3-7-21(20)15-26/h2-8,13,22,24,28H,9-12,14-17H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyVMNDUGDKANMFMX-QFIPXVFZSA-N
XLogP1.71
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide with MolForge

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Related Compounds

1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 26406279
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29028407
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 25385262
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-hexylphenoxy)propan-2-ol
CID 157112112
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 45169710
methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45236545
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
CID 59563455
1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone
CID 111107421
1-[3-[[dicyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45206262
N-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 97243371

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide (CID 25292513) is N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide?
The InChIKey is VMNDUGDKANMFMX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-18(27)25-11-10-24-14-19-5-4-8-23(13-19)29-17-22(28)16-26-12-9-20-6-2-3-7-21(20)15-26/h2-8,13,22,24,28H,9-12,14-17H2,1H3,(H,25,27)/t22-/m0/s1.
What are the key properties of N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide?
N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide has a molecular weight of 397.52 g/mol, XLogP of 1.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 25292513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).