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

C20H24N2O — CID 71271945

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
SMILESO=C(NCCCCN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C20H24N2O/c23-20(18-9-2-1-3-10-18)21-13-6-7-14-22-15-12-17-8-4-5-11-19(17)16-22/h1-5,8-11H,6-7,12-16H2,(H,21,23)
InChIKeyYYVINKNPHGPQPW-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.25
Rot. Bonds6

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

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide (PubChem CID 71271945) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
PubChem CID71271945
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
SMILESO=C(NCCCCN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C20H24N2O/c23-20(18-9-2-1-3-10-18)21-13-6-7-14-22-15-12-17-8-4-5-11-19(17)16-22/h1-5,8-11H,6-7,12-16H2,(H,21,23)
InChIKeyYYVINKNPHGPQPW-UHFFFAOYSA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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]-1-oxidopyridin-1-ium-4-carboxamide
CID 55611520
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-iodobenzamide
CID 37095031
N-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 652836
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 38552982
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 39614119
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide
CID 37495319
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]-4-methyl-3-methylsulfonylbenzamide
CID 51117630
N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide
CID 18797048
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide (CID 71271945) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide is O=C(NCCCCN1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide?
The InChIKey is YYVINKNPHGPQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c23-20(18-9-2-1-3-10-18)21-13-6-7-14-22-15-12-17-8-4-5-11-19(17)16-22/h1-5,8-11H,6-7,12-16H2,(H,21,23).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide has a molecular weight of 308.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide is sourced from PubChem (CID 71271945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).