N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide

C27H31N3O2 — CID 43956255

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide
SMILESCN(C)c1ccc(C(CNC(=O)COc2ccccc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H31N3O2/c1-29(2)24-14-12-22(13-15-24)26(30-17-16-21-8-6-7-9-23(21)19-30)18-28-27(31)20-32-25-10-4-3-5-11-25/h3-15,26H,16-20H2,1-2H3,(H,28,31)
InChIKeyMEGGCIOIZISROW-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.05
Rot. Bonds8

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide (PubChem CID 43956255) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide
PubChem CID43956255
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide
SMILESCN(C)c1ccc(C(CNC(=O)COc2ccccc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H31N3O2/c1-29(2)24-14-12-22(13-15-24)26(30-17-16-21-8-6-7-9-23(21)19-30)18-28-27(31)20-32-25-10-4-3-5-11-25/h3-15,26H,16-20H2,1-2H3,(H,28,31)
InChIKeyMEGGCIOIZISROW-UHFFFAOYSA-N
XLogP4.05
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide
CID 27505878
phenyl N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
CID 7497734
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide
CID 7497647
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 43956302
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-phenoxyacetamide
CID 7496663
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide
CID 27652351
benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
CID 43956346
4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 27621600
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(1-phenylethyl)oxamide
CID 43996913
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-methylbenzamide
CID 43956325
N'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 41398309
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide
CID 7645538

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide (CID 43956255) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide is CN(C)c1ccc(C(CNC(=O)COc2ccccc2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide?
The InChIKey is MEGGCIOIZISROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-29(2)24-14-12-22(13-15-24)26(30-17-16-21-8-6-7-9-23(21)19-30)18-28-27(31)20-32-25-10-4-3-5-11-25/h3-15,26H,16-20H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide has a molecular weight of 429.56 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 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)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide is sourced from PubChem (CID 43956255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).