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

C21H26N2O2 — CID 108878778

IUPACN-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(NC(=O)N1CCc2ccccc2C1)Oc1ccccc1C(C)C
InChIInChI=1S/C21H26N2O2/c1-15(2)19-10-6-7-11-20(19)25-16(3)22-21(24)23-13-12-17-8-4-5-9-18(17)14-23/h4-11,15-16H,12-14H2,1-3H3,(H,22,24)
InChIKeyZKUHJZRSDJDJSZ-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.30
Rot. Bonds4

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

N-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 108878778) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID108878778
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC NameN-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(NC(=O)N1CCc2ccccc2C1)Oc1ccccc1C(C)C
InChIInChI=1S/C21H26N2O2/c1-15(2)19-10-6-7-11-20(19)25-16(3)22-21(24)23-13-12-17-8-4-5-9-18(17)14-23/h4-11,15-16H,12-14H2,1-3H3,(H,22,24)
InChIKeyZKUHJZRSDJDJSZ-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 108878778) is N-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(NC(=O)N1CCc2ccccc2C1)Oc1ccccc1C(C)C.
What is the InChIKey of N-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is ZKUHJZRSDJDJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15(2)19-10-6-7-11-20(19)25-16(3)22-21(24)23-13-12-17-8-4-5-9-18(17)14-23/h4-11,15-16H,12-14H2,1-3H3,(H,22,24).
What are the key properties of N-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 108878778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).