N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C21H26N2O2 — CID 112974432

IUPACN-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc(C)c(OCCNC(=O)N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C21H26N2O2/c1-15-12-17(3)20(13-16(15)2)25-11-9-22-21(24)23-10-8-18-6-4-5-7-19(18)14-23/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,24)
InChIKeySFDIEWJTWPCEMG-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.76
Rot. Bonds4

About N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 112974432) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID112974432
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC NameN-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc(C)c(OCCNC(=O)N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C21H26N2O2/c1-15-12-17(3)20(13-16(15)2)25-11-9-22-21(24)23-10-8-18-6-4-5-7-19(18)14-23/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,24)
InChIKeySFDIEWJTWPCEMG-UHFFFAOYSA-N
XLogP3.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 41253166
N-[2-(3-ethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 112971854
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
N-[2-(2,4,5-trimethylphenoxy)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 112974447
N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpiperazine-1-carboxamide
CID 112973614
2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid
CID 79463216
N-[2-(2,4-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112973603
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108881016
N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108888580

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 112974432) is N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1cc(C)c(OCCNC(=O)N2CCc3ccccc3C2)cc1C.
What is the InChIKey of N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is SFDIEWJTWPCEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-12-17(3)20(13-16(15)2)25-11-9-22-21(24)23-10-8-18-6-4-5-7-19(18)14-23/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 112974432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).