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

C28H33N3O2 — CID 27652351

IUPACN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C28H33N3O2/c1-4-33-26-15-11-23(12-16-26)28(32)29-19-27(22-9-13-25(14-10-22)30(2)3)31-18-17-21-7-5-6-8-24(21)20-31/h5-16,27H,4,17-20H2,1-3H3,(H,29,32)/t27-/m0/s1
InChIKeyVFYLPHNYEHKUJM-MHZLTWQESA-N
MW443.59 g/mol
LogP4.68
Rot. Bonds8

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

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide (PubChem CID 27652351) 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]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide
PubChem CID27652351
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]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C28H33N3O2/c1-4-33-26-15-11-23(12-16-26)28(32)29-19-27(22-9-13-25(14-10-22)30(2)3)31-18-17-21-7-5-6-8-24(21)20-31/h5-16,27H,4,17-20H2,1-3H3,(H,29,32)/t27-/m0/s1
InChIKeyVFYLPHNYEHKUJM-MHZLTWQESA-N
XLogP4.68
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 ≤ 54.68
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

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]-4-methylbenzamide
CID 43956325
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide
CID 27420253
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide
CID 7496411
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide
CID 27652339
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide
CID 43956255
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide
CID 27505878
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-ethoxybenzamide
CID 7525551
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 43956302
phenyl N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
CID 7497734
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,3-dimethoxybenzamide
CID 43956260
benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
CID 43956346

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide?
The IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide (CID 27652351) is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide?
The canonical SMILES for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide is CCOc1ccc(C(=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]-4-ethoxybenzamide?
The InChIKey is VFYLPHNYEHKUJM-MHZLTWQESA-N. The full InChI is InChI=1S/C28H33N3O2/c1-4-33-26-15-11-23(12-16-26)28(32)29-19-27(22-9-13-25(14-10-22)30(2)3)31-18-17-21-7-5-6-8-24(21)20-31/h5-16,27H,4,17-20H2,1-3H3,(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]-4-ethoxybenzamide?
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide has a molecular weight of 443.59 g/mol, XLogP of 4.68, 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]-4-ethoxybenzamide is sourced from PubChem (CID 27652351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).