4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide

C21H24N2O3 — CID 109045275

IUPAC4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H24N2O3/c1-26-14-4-12-22-20(24)17-7-9-18(10-8-17)21(25)23-13-11-16-5-2-3-6-19(16)15-23/h2-3,5-10H,4,11-15H2,1H3,(H,22,24)
InChIKeyWVSQGIHWNZVAMU-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.65
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide (PubChem CID 109045275) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide
PubChem CID109045275
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H24N2O3/c1-26-14-4-12-22-20(24)17-7-9-18(10-8-17)21(25)23-13-11-16-5-2-3-6-19(16)15-23/h2-3,5-10H,4,11-15H2,1H3,(H,22,24)
InChIKeyWVSQGIHWNZVAMU-UHFFFAOYSA-N
XLogP2.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.65
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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2-oxoacetamide
CID 108506402
N-(3-methoxypropyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947012
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide
CID 109055330
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)benzamide
CID 109047927
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
4-(4-benzylpiperidine-1-carbonyl)-N-(3-methoxypropyl)benzamide
CID 109045307
N-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide
CID 18108201
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 17018926
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-fluorophenyl)benzamide
CID 109047920
N-(3-methoxypropyl)-3-(piperidine-1-carbonyl)benzamide
CID 109051970
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
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 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide (CID 109045275) is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide?
The InChIKey is WVSQGIHWNZVAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-26-14-4-12-22-20(24)17-7-9-18(10-8-17)21(25)23-13-11-16-5-2-3-6-19(16)15-23/h2-3,5-10H,4,11-15H2,1H3,(H,22,24).
What are the key properties of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide?
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide has a molecular weight of 352.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 109045275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).