1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H23N3O2 — CID 136524186

IUPAC1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCNC(=O)c1cccc(CNC(=O)N2CCc3ccccc3C2C)c1
InChIInChI=1S/C20H23N3O2/c1-14-18-9-4-3-7-16(18)10-11-23(14)20(25)22-13-15-6-5-8-17(12-15)19(24)21-2/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyVBPOTEMWLOWNAT-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.88
Rot. Bonds3

About 1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 136524186) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID136524186
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCNC(=O)c1cccc(CNC(=O)N2CCc3ccccc3C2C)c1
InChIInChI=1S/C20H23N3O2/c1-14-18-9-4-3-7-16(18)10-11-23(14)20(25)22-13-15-6-5-8-17(12-15)19(24)21-2/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyVBPOTEMWLOWNAT-UHFFFAOYSA-N
XLogP2.88
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chlorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110312286
(4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide
CID 95041605
(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733
(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2H-tetrazol-5-ylmethyl)phenyl]methanone
CID 166312922
(1S)-N-[(3-methoxyphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 168865360
N-methyl-3-[[[(5S)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]methyl]benzamide
CID 97230729
N-benzyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 47121151
2-[[3-(methylcarbamoyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120549379
(1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121272981
N-methyl-3-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]benzamide
CID 32917381
furan-2-yl-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42710493
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 136524186) is 1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CNC(=O)c1cccc(CNC(=O)N2CCc3ccccc3C2C)c1.
What is the InChIKey of 1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VBPOTEMWLOWNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-18-9-4-3-7-16(18)10-11-23(14)20(25)22-13-15-6-5-8-17(12-15)19(24)21-2/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 136524186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).