N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide

C27H28N2O3 — CID 86938722

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide
SMILESO=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccccc1COc1ccccc1
InChIInChI=1S/C27H28N2O3/c30-26(29-18-16-21-9-4-5-10-22(21)19-29)15-8-17-28-27(31)25-14-7-6-11-23(25)20-32-24-12-2-1-3-13-24/h1-7,9-14H,8,15-20H2,(H,28,31)
InChIKeyFDNSQCHVYRENNX-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.36
Rot. Bonds8

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide (PubChem CID 86938722) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide
PubChem CID86938722
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide
SMILESO=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccccc1COc1ccccc1
InChIInChI=1S/C27H28N2O3/c30-26(29-18-16-21-9-4-5-10-22(21)19-29)15-8-17-28-27(31)25-14-7-6-11-23(25)20-32-24-12-2-1-3-13-24/h1-7,9-14H,8,15-20H2,(H,28,31)
InChIKeyFDNSQCHVYRENNX-UHFFFAOYSA-N
XLogP4.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide
CID 86938660
2-(phenoxymethyl)-N-(3-phenylpropyl)benzamide
CID 32979372
N-[3-(methylamino)propyl]-2-(phenoxymethyl)benzamide
CID 119431897
2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 86938845
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]naphthalene-2-carboxamide
CID 31882746
N-[2-(2-fluorophenyl)ethyl]-2-(phenoxymethyl)benzamide
CID 24512894
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide
CID 51362363
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide
CID 86938809
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one
CID 109024504
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide (CID 86938722) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide is O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccccc1COc1ccccc1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide?
The InChIKey is FDNSQCHVYRENNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c30-26(29-18-16-21-9-4-5-10-22(21)19-29)15-8-17-28-27(31)25-14-7-6-11-23(25)20-32-24-12-2-1-3-13-24/h1-7,9-14H,8,15-20H2,(H,28,31).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide has a molecular weight of 428.53 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide is sourced from PubChem (CID 86938722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).