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

C28H33N3O2 — CID 27505878

IUPACN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C28H33N3O2/c1-21-8-14-26(15-9-21)33-20-28(32)29-18-27(23-10-12-25(13-11-23)30(2)3)31-17-16-22-6-4-5-7-24(22)19-31/h4-15,27H,16-20H2,1-3H3,(H,29,32)/t27-/m0/s1
InChIKeyIARDOAUDWWCLIW-MHZLTWQESA-N
MW443.59 g/mol
LogP4.36
Rot. Bonds8

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

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide (PubChem CID 27505878) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide
PubChem CID27505878
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C28H33N3O2/c1-21-8-14-26(15-9-21)33-20-28(32)29-18-27(23-10-12-25(13-11-23)30(2)3)31-17-16-22-6-4-5-7-24(22)19-31/h4-15,27H,16-20H2,1-3H3,(H,29,32)/t27-/m0/s1
InChIKeyIARDOAUDWWCLIW-MHZLTWQESA-N
XLogP4.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.36
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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide
CID 43956255
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(4-methylphenoxy)acetamide
CID 43956116
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-methylbenzamide
CID 43956325
phenyl N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
CID 7497734
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide
CID 27652351
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 43956302
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide
CID 7497647
4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 27621600
benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
CID 43956346
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-phenoxyacetamide
CID 7496663
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(1-phenylethyl)oxamide
CID 43996913
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-phenoxyacetamide
CID 35181296

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide (CID 27505878) is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide?
The InChIKey is IARDOAUDWWCLIW-MHZLTWQESA-N. The full InChI is InChI=1S/C28H33N3O2/c1-21-8-14-26(15-9-21)33-20-28(32)29-18-27(23-10-12-25(13-11-23)30(2)3)31-17-16-22-6-4-5-7-24(22)19-31/h4-15,27H,16-20H2,1-3H3,(H,29,32)/t27-/m0/s1.
What are the key properties of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide?
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide has a molecular weight of 443.59 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 27505878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).