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

C28H33N3O — CID 7497647

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)CCc2ccccc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C28H33N3O/c1-30(2)26-15-13-24(14-16-26)27(31-19-18-23-10-6-7-11-25(23)21-31)20-29-28(32)17-12-22-8-4-3-5-9-22/h3-11,13-16,27H,12,17-21H2,1-2H3,(H,29,32)/t27-/m1/s1
InChIKeyHFEKWSQQAXVVHO-HHHXNRCGSA-N
MW427.59 g/mol
LogP4.60
Rot. Bonds8

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

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide (PubChem CID 7497647) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide
PubChem CID7497647
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)CCc2ccccc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C28H33N3O/c1-30(2)26-15-13-24(14-16-26)27(31-19-18-23-10-6-7-11-25(23)21-31)20-29-28(32)17-12-22-8-4-3-5-9-22/h3-11,13-16,27H,12,17-21H2,1-2H3,(H,29,32)/t27-/m1/s1
InChIKeyHFEKWSQQAXVVHO-HHHXNRCGSA-N
XLogP4.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 43956302
benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
CID 43956346
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]-N'-(1-phenylethyl)oxamide
CID 43996913
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide
CID 27505878
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]-N-(3-hydroxypropyl)oxamide
CID 7645538
5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide
CID 43956293
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]-4-(trifluoromethyl)benzamide
CID 27420253
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 41398323

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide (CID 7497647) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide is CN(C)c1ccc([C@@H](CNC(=O)CCc2ccccc2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide?
The InChIKey is HFEKWSQQAXVVHO-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H33N3O/c1-30(2)26-15-13-24(14-16-26)27(31-19-18-23-10-6-7-11-25(23)21-31)20-29-28(32)17-12-22-8-4-3-5-9-22/h3-11,13-16,27H,12,17-21H2,1-2H3,(H,29,32)/t27-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide has a molecular weight of 427.59 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 7497647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).