N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide

C19H21IN2O — CID 37095031

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
SMILESO=C(NCCCN1CCc2ccccc2C1)c1cccc(I)c1
InChIInChI=1S/C19H21IN2O/c20-18-8-3-7-16(13-18)19(23)21-10-4-11-22-12-9-15-5-1-2-6-17(15)14-22/h1-3,5-8,13H,4,9-12,14H2,(H,21,23)
InChIKeyWVSIRIAOLDXYDX-UHFFFAOYSA-N
MW420.29 g/mol
LogP3.47
Rot. Bonds5

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide (PubChem CID 37095031) has the molecular formula C19H21IN2O and a molecular weight of 420.29 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
PubChem CID37095031
Molecular FormulaC19H21IN2O
Molecular Weight420.29 g/mol
Exact Mass420.07
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
SMILESO=C(NCCCN1CCc2ccccc2C1)c1cccc(I)c1
InChIInChI=1S/C19H21IN2O/c20-18-8-3-7-16(13-18)19(23)21-10-4-11-22-12-9-15-5-1-2-6-17(15)14-22/h1-3,5-8,13H,4,9-12,14H2,(H,21,23)
InChIKeyWVSIRIAOLDXYDX-UHFFFAOYSA-N
XLogP3.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-3-methylsulfonylbenzamide
CID 51117630
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 55611520
3-iodo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 60682573
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 110442787
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide
CID 37096433
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 39614119
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024971
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide
CID 58958058
3-iodo-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]benzamide
CID 100514224

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide (CID 37095031) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide is O=C(NCCCN1CCc2ccccc2C1)c1cccc(I)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide?
The InChIKey is WVSIRIAOLDXYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O/c20-18-8-3-7-16(13-18)19(23)21-10-4-11-22-12-9-15-5-1-2-6-17(15)14-22/h1-3,5-8,13H,4,9-12,14H2,(H,21,23).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide has a molecular weight of 420.29 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide is sourced from PubChem (CID 37095031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).