N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C25H27N3O2 — CID 134111550

IUPACN-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCOCC/N=C(/Nc1cc(-c2ccccc2)ccc1O)N1CCc2ccccc2C1
InChIInChI=1S/C25H27N3O2/c1-30-16-14-26-25(28-15-13-20-9-5-6-10-22(20)18-28)27-23-17-21(11-12-24(23)29)19-7-3-2-4-8-19/h2-12,17,29H,13-16,18H2,1H3,(H,26,27)
InChIKeyBZLDFISKZRLOEC-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.53
Rot. Bonds5

About N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 134111550) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID134111550
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC NameN-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCOCC/N=C(/Nc1cc(-c2ccccc2)ccc1O)N1CCc2ccccc2C1
InChIInChI=1S/C25H27N3O2/c1-30-16-14-26-25(28-15-13-20-9-5-6-10-22(20)18-28)27-23-17-21(11-12-24(23)29)19-7-3-2-4-8-19/h2-12,17,29H,13-16,18H2,1H3,(H,26,27)
InChIKeyBZLDFISKZRLOEC-UHFFFAOYSA-N
XLogP4.53
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 134111550) is N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is COCC/N=C(/Nc1cc(-c2ccccc2)ccc1O)N1CCc2ccccc2C1.
What is the InChIKey of N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is BZLDFISKZRLOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-30-16-14-26-25(28-15-13-20-9-5-6-10-22(20)18-28)27-23-17-21(11-12-24(23)29)19-7-3-2-4-8-19/h2-12,17,29H,13-16,18H2,1H3,(H,26,27).
What are the key properties of N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 401.51 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 134111550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).