N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide

C20H30N2O2 — CID 142095536

IUPACN-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)NCCCN1CCC2CCCCC2C1
InChIInChI=1S/C20H30N2O2/c1-15-18(8-4-9-19(15)23)20(24)21-11-5-12-22-13-10-16-6-2-3-7-17(16)14-22/h4,8-9,16-17,23H,2-3,5-7,10-14H2,1H3,(H,21,24)
InChIKeyCEJXEZQMULSUBP-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.33
Rot. Bonds5

About N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide

N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide (PubChem CID 142095536) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide
PubChem CID142095536
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC NameN-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)NCCCN1CCC2CCCCC2C1
InChIInChI=1S/C20H30N2O2/c1-15-18(8-4-9-19(15)23)20(24)21-11-5-12-22-13-10-16-6-2-3-7-17(16)14-22/h4,8-9,16-17,23H,2-3,5-7,10-14H2,1H3,(H,21,24)
InChIKeyCEJXEZQMULSUBP-UHFFFAOYSA-N
XLogP3.33
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide with MolForge

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Related Compounds

3-hydroxy-2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
CID 118770928
2-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 60712545
N-(3-bromopropyl)-3-hydroxy-2-methylbenzamide
CID 82830177
3-hydroxy-N-[(2-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 82828909
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 143176799
N-(cyclohexylmethyl)-3-hydroxy-2-methylbenzamide
CID 82826551
N-cyclopentyl-3-hydroxy-2-methylbenzamide
CID 82786265
N-[3-(ethylamino)propyl]-3-hydroxy-2-methylbenzamide
CID 82829925
N-(3,3-dimethylbutyl)-3-hydroxy-2-methylbenzamide
CID 115868349
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-hydroxy-2-methylbenzamide
CID 82829349
3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid
CID 82827188
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one
CID 143073916

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide?
The IUPAC name of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide (CID 142095536) is N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide?
The canonical SMILES for N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide is Cc1c(O)cccc1C(=O)NCCCN1CCC2CCCCC2C1.
What is the InChIKey of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide?
The InChIKey is CEJXEZQMULSUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-15-18(8-4-9-19(15)23)20(24)21-11-5-12-22-13-10-16-6-2-3-7-17(16)14-22/h4,8-9,16-17,23H,2-3,5-7,10-14H2,1H3,(H,21,24).
What are the key properties of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide?
N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide has a molecular weight of 330.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 142095536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).