N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide

C26H29N3O — CID 58958058

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide
SMILESCc1cc(C)cc(Nc2cccc(C(=O)NCCN3CCc4ccccc4C3)c2)c1
InChIInChI=1S/C26H29N3O/c1-19-14-20(2)16-25(15-19)28-24-9-5-8-22(17-24)26(30)27-11-13-29-12-10-21-6-3-4-7-23(21)18-29/h3-9,14-17,28H,10-13,18H2,1-2H3,(H,27,30)
InChIKeyAYVBCHVRNVELJW-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.84
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide (PubChem CID 58958058) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide
PubChem CID58958058
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide
SMILESCc1cc(C)cc(Nc2cccc(C(=O)NCCN3CCc4ccccc4C3)c2)c1
InChIInChI=1S/C26H29N3O/c1-19-14-20(2)16-25(15-19)28-24-9-5-8-22(17-24)26(30)27-11-13-29-12-10-21-6-3-4-7-23(21)18-29/h3-9,14-17,28H,10-13,18H2,1-2H3,(H,27,30)
InChIKeyAYVBCHVRNVELJW-UHFFFAOYSA-N
XLogP4.84
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
CID 37095031
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958066
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide
CID 37496622
3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 58958236
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3,5-dimethylphenyl)benzamide
CID 109055346
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide
CID 37495319
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-3-methylsulfonylbenzamide
CID 51117630
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide;hydrochloride
CID 52998055
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 109053296
methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate
CID 58958102

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide (CID 58958058) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide is Cc1cc(C)cc(Nc2cccc(C(=O)NCCN3CCc4ccccc4C3)c2)c1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide?
The InChIKey is AYVBCHVRNVELJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-19-14-20(2)16-25(15-19)28-24-9-5-8-22(17-24)26(30)27-11-13-29-12-10-21-6-3-4-7-23(21)18-29/h3-9,14-17,28H,10-13,18H2,1-2H3,(H,27,30).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide has a molecular weight of 399.54 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide is sourced from PubChem (CID 58958058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).