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

C22H26N2O2 — CID 109055330

IUPAC3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cccc(C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C22H26N2O2/c1-2-3-6-13-23-21(25)18-10-7-11-19(15-18)22(26)24-14-12-17-8-4-5-9-20(17)16-24/h4-5,7-11,15H,2-3,6,12-14,16H2,1H3,(H,23,25)
InChIKeyWUXZPMKVBKMAMS-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.81
Rot. Bonds6

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

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide (PubChem CID 109055330) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide
PubChem CID109055330
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cccc(C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C22H26N2O2/c1-2-3-6-13-23-21(25)18-10-7-11-19(15-18)22(26)24-14-12-17-8-4-5-9-20(17)16-24/h4-5,7-11,15H,2-3,6,12-14,16H2,1H3,(H,23,25)
InChIKeyWUXZPMKVBKMAMS-UHFFFAOYSA-N
XLogP3.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.81
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

N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
3-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-pentylbenzamide
CID 109056273
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 109053296
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide
CID 109045275
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
N-(2,6-difluorophenyl)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109055372
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3,5-dimethylphenyl)benzamide
CID 109055346
3-(4-methylpiperazine-1-carbonyl)-N-propylbenzamide
CID 109050294
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
3-(4-acetylpiperazine-1-carbonyl)-N-propylbenzamide
CID 109050297
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
CID 37095031
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-octylguanidine
CID 111098129

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide (CID 109055330) is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide is CCCCCNC(=O)c1cccc(C(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide?
The InChIKey is WUXZPMKVBKMAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-3-6-13-23-21(25)18-10-7-11-19(15-18)22(26)24-14-12-17-8-4-5-9-20(17)16-24/h4-5,7-11,15H,2-3,6,12-14,16H2,1H3,(H,23,25).
What are the key properties of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide?
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide has a molecular weight of 350.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide is sourced from PubChem (CID 109055330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).