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

C27H31N3O2 — CID 43956346

IUPACbenzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
SMILESCN(C)c1ccc(C(CNC(=O)OCc2ccccc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H31N3O2/c1-29(2)25-14-12-23(13-15-25)26(30-17-16-22-10-6-7-11-24(22)19-30)18-28-27(31)32-20-21-8-4-3-5-9-21/h3-15,26H,16-20H2,1-2H3,(H,28,31)
InChIKeyWOVGVPUBZZMGFM-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.78
Rot. Bonds7

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

benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate (PubChem CID 43956346) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
PubChem CID43956346
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Namebenzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
SMILESCN(C)c1ccc(C(CNC(=O)OCc2ccccc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H31N3O2/c1-29(2)25-14-12-23(13-15-25)26(30-17-16-22-10-6-7-11-24(22)19-30)18-28-27(31)32-20-21-8-4-3-5-9-21/h3-15,26H,16-20H2,1-2H3,(H,28,31)
InChIKeyWOVGVPUBZZMGFM-UHFFFAOYSA-N
XLogP4.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.78
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

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]acetamide
CID 43956302
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]-2-phenoxyacetamide
CID 43956255
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
benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 43957003
5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide
CID 43956293
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-methylphenoxy)acetamide
CID 27505878
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide
CID 27652351
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide
CID 27420253

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate (CID 43956346) is benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate is CN(C)c1ccc(C(CNC(=O)OCc2ccccc2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate?
The InChIKey is WOVGVPUBZZMGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-29(2)25-14-12-23(13-15-25)26(30-17-16-22-10-6-7-11-24(22)19-30)18-28-27(31)32-20-21-8-4-3-5-9-21/h3-15,26H,16-20H2,1-2H3,(H,28,31).
What are the key properties of benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate?
benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate has a molecular weight of 429.56 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate is sourced from PubChem (CID 43956346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).