N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide

C21H26N2O2 — CID 39669627

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
SMILESCC[C@@H](CNC(=O)c1ccccc1OC)N1CCc2ccccc2C1
InChIInChI=1S/C21H26N2O2/c1-3-18(23-13-12-16-8-4-5-9-17(16)15-23)14-22-21(24)19-10-6-7-11-20(19)25-2/h4-11,18H,3,12-15H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyBMVUFHVDSSIFHR-SFHVURJKSA-N
MW338.45 g/mol
LogP3.26
Rot. Bonds6

About N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide (PubChem CID 39669627) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
PubChem CID39669627
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
SMILESCC[C@@H](CNC(=O)c1ccccc1OC)N1CCc2ccccc2C1
InChIInChI=1S/C21H26N2O2/c1-3-18(23-13-12-16-8-4-5-9-17(16)15-23)14-22-21(24)19-10-6-7-11-20(19)25-2/h4-11,18H,3,12-15H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyBMVUFHVDSSIFHR-SFHVURJKSA-N
XLogP3.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
CID 39672665
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
CID 37184370
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-2-methoxybenzamide
CID 7525541
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-oxochromene-3-carboxamide
CID 37184709
3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide
CID 46414260
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxybenzamide
CID 39614122
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide
CID 78861195
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(methoxymethyl)benzamide
CID 36886538
5-bromo-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-carboxamide
CID 39669777

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide (CID 39669627) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide is CC[C@@H](CNC(=O)c1ccccc1OC)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide?
The InChIKey is BMVUFHVDSSIFHR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-3-18(23-13-12-16-8-4-5-9-17(16)15-23)14-22-21(24)19-10-6-7-11-20(19)25-2/h4-11,18H,3,12-15H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide has a molecular weight of 338.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide is sourced from PubChem (CID 39669627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).