N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide

C18H26N2O3 — CID 108506566

IUPACN-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
SMILESCCCCOCCCNC(=O)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N2O3/c1-2-3-12-23-13-6-10-19-17(21)18(22)20-11-9-15-7-4-5-8-16(15)14-20/h4-5,7-8H,2-3,6,9-14H2,1H3,(H,19,21)
InChIKeyIYNDHYWBYCEAJQ-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.89
Rot. Bonds7

About N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide

N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide (PubChem CID 108506566) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
PubChem CID108506566
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC NameN-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
SMILESCCCCOCCCNC(=O)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N2O3/c1-2-3-12-23-13-6-10-19-17(21)18(22)20-11-9-15-7-4-5-8-16(15)14-20/h4-5,7-8H,2-3,6,9-14H2,1H3,(H,19,21)
InChIKeyIYNDHYWBYCEAJQ-UHFFFAOYSA-N
XLogP1.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2-oxoacetamide
CID 108506402
1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 78880738
N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108525634
N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947648
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide
CID 109045275
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 108514454
N-(4-ethoxybutyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946627
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide
CID 109055330
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide
CID 108834108
1-[2-(3-butoxypropylamino)-2-oxoacetyl]piperidine-4-carboxamide
CID 108506628
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 58790057

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
The IUPAC name of N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide (CID 108506566) is N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide.
What is the SMILES notation for N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
The canonical SMILES for N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide is CCCCOCCCNC(=O)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
The InChIKey is IYNDHYWBYCEAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-3-12-23-13-6-10-19-17(21)18(22)20-11-9-15-7-4-5-8-16(15)14-20/h4-5,7-8H,2-3,6,9-14H2,1H3,(H,19,21).
What are the key properties of N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide has a molecular weight of 318.42 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide is sourced from PubChem (CID 108506566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).