4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide

C25H33N3O3 — CID 54381908

IUPAC4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2ccc3c(c2)CCN(C(CC)CCCOCC)C3=O)cc1
InChIInChI=1S/C25H33N3O3/c1-3-21(6-5-15-30-4-2)28-14-13-20-16-22(11-12-23(20)25(28)29)31-17-18-7-9-19(10-8-18)24(26)27/h7-12,16,21H,3-6,13-15,17H2,1-2H3,(H3,26,27)
InChIKeyVAMSNWKIBPQSNR-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.14
Rot. Bonds11

About 4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide

4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide (PubChem CID 54381908) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide
PubChem CID54381908
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2ccc3c(c2)CCN(C(CC)CCCOCC)C3=O)cc1
InChIInChI=1S/C25H33N3O3/c1-3-21(6-5-15-30-4-2)28-14-13-20-16-22(11-12-23(20)25(28)29)31-17-18-7-9-19(10-8-18)24(26)27/h7-12,16,21H,3-6,13-15,17H2,1-2H3,(H3,26,27)
InChIKeyVAMSNWKIBPQSNR-UHFFFAOYSA-N
XLogP4.14
TPSA88.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid
CID 23377873
3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid
CID 69037843
3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid
CID 15483868
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 158543629
butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate
CID 152590410
ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
CID 69035867
3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid
CID 69038933
ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 10808900
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
(2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
CID 69038301
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
6-[(4-methylphenyl)methoxy]naphthalene-2-carboximidamide
CID 131981178

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide?
The IUPAC name of 4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide (CID 54381908) is 4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide?
The canonical SMILES for 4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(COc2ccc3c(c2)CCN(C(CC)CCCOCC)C3=O)cc1.
What is the InChIKey of 4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide?
The InChIKey is VAMSNWKIBPQSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-3-21(6-5-15-30-4-2)28-14-13-20-16-22(11-12-23(20)25(28)29)31-17-18-7-9-19(10-8-18)24(26)27/h7-12,16,21H,3-6,13-15,17H2,1-2H3,(H3,26,27).
What are the key properties of 4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide?
4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide has a molecular weight of 423.56 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 54381908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).