N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide

C21H23N3O — CID 52822157

IUPACN-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide
SMILESCCN(C)Cc1cccc(CNC(=O)c2nccc3ccccc23)c1
InChIInChI=1S/C21H23N3O/c1-3-24(2)15-17-8-6-7-16(13-17)14-23-21(25)20-19-10-5-4-9-18(19)11-12-22-20/h4-13H,3,14-15H2,1-2H3,(H,23,25)
InChIKeyIOOXXZCWRRDJDE-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.62
Rot. Bonds6

About N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide

N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide (PubChem CID 52822157) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide
PubChem CID52822157
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC NameN-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide
SMILESCCN(C)Cc1cccc(CNC(=O)c2nccc3ccccc23)c1
InChIInChI=1S/C21H23N3O/c1-3-24(2)15-17-8-6-7-16(13-17)14-23-21(25)20-19-10-5-4-9-18(19)11-12-22-20/h4-13H,3,14-15H2,1-2H3,(H,23,25)
InChIKeyIOOXXZCWRRDJDE-UHFFFAOYSA-N
XLogP3.62
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide
CID 110850819
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1H-indazole-3-carboxamide
CID 47827735
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(pyrimidin-2-ylamino)propanamide
CID 51096909
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide
CID 122354329
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-methylbutanamide
CID 47074469
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-phenyltriazole-4-carboxamide
CID 136579455
6-ethoxy-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]pyridine-3-carboxamide
CID 86849292
(2S)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylbutanamide
CID 95145860
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967692
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111430735
2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid
CID 120533419
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119862556

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide (CID 52822157) is N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide is CCN(C)Cc1cccc(CNC(=O)c2nccc3ccccc23)c1.
What is the InChIKey of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide?
The InChIKey is IOOXXZCWRRDJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-3-24(2)15-17-8-6-7-16(13-17)14-23-21(25)20-19-10-5-4-9-18(19)11-12-22-20/h4-13H,3,14-15H2,1-2H3,(H,23,25).
What are the key properties of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide?
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 52822157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).