N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

C21H27N3O2 — CID 167985312

IUPACN-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESCc1ccc(NC(=O)c2cccc3c2CCNC3)c(OCCN(C)C)c1
InChIInChI=1S/C21H27N3O2/c1-15-7-8-19(20(13-15)26-12-11-24(2)3)23-21(25)18-6-4-5-16-14-22-10-9-17(16)18/h4-8,13,22H,9-12,14H2,1-3H3,(H,23,25)
InChIKeyXZPMLQIGUOIMQC-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.83
Rot. Bonds6

About N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (PubChem CID 167985312) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
PubChem CID167985312
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESCc1ccc(NC(=O)c2cccc3c2CCNC3)c(OCCN(C)C)c1
InChIInChI=1S/C21H27N3O2/c1-15-7-8-19(20(13-15)26-12-11-24(2)3)23-21(25)18-6-4-5-16-14-22-10-9-17(16)18/h4-8,13,22H,9-12,14H2,1-3H3,(H,23,25)
InChIKeyXZPMLQIGUOIMQC-UHFFFAOYSA-N
XLogP2.83
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557980
N-(2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557860
5-amino-N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-2-methylbenzamide
CID 120647067
2,4-dimethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 43808455
2-amino-N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]acetamide
CID 119889464
2-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 43808436
N-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557913
N-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558148
N-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558024
2-[2-(dimethylamino)ethoxy]-N-(3-methylphenyl)benzamide
CID 86991936
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,5-dimethylbenzamide;hydrochloride
CID 120882587
N-methyl-N-(3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558487

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (CID 167985312) is N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is Cc1ccc(NC(=O)c2cccc3c2CCNC3)c(OCCN(C)C)c1.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The InChIKey is XZPMLQIGUOIMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-7-8-19(20(13-15)26-12-11-24(2)3)23-21(25)18-6-4-5-16-14-22-10-9-17(16)18/h4-8,13,22H,9-12,14H2,1-3H3,(H,23,25).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is sourced from PubChem (CID 167985312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).