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

C26H26N2O3 — CID 86938660

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide
SMILESO=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C26H26N2O3/c29-25(28-18-16-20-9-4-5-10-21(20)19-28)15-8-17-27-26(30)23-13-6-7-14-24(23)31-22-11-2-1-3-12-22/h1-7,9-14H,8,15-19H2,(H,27,30)
InChIKeyKMKPLSFDINMQCW-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.57
Rot. Bonds7

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

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide (PubChem CID 86938660) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide
PubChem CID86938660
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide
SMILESO=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C26H26N2O3/c29-25(28-18-16-20-9-4-5-10-21(20)19-28)15-8-17-27-26(30)23-13-6-7-14-24(23)31-22-11-2-1-3-12-22/h1-7,9-14H,8,15-19H2,(H,27,30)
InChIKeyKMKPLSFDINMQCW-UHFFFAOYSA-N
XLogP4.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.57
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-(phenoxymethyl)benzamide
CID 86938722
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one
CID 109024504
2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942951
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
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-ethoxybenzamide
CID 51160741
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxybenzamide
CID 39614122
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]naphthalene-2-carboxamide
CID 31882746
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide
CID 110371011

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide (CID 86938660) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide is O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccccc1Oc1ccccc1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide?
The InChIKey is KMKPLSFDINMQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-25(28-18-16-20-9-4-5-10-21(20)19-28)15-8-17-27-26(30)23-13-6-7-14-24(23)31-22-11-2-1-3-12-22/h1-7,9-14H,8,15-19H2,(H,27,30).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide has a molecular weight of 414.51 g/mol, XLogP of 4.57, 7 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-phenoxybenzamide is sourced from PubChem (CID 86938660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).