N-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C17H20N3O3+ — CID 8876913

IUPACN-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESO=C(C[n+]1ccc2c(c1)CCCC2)NC(=O)NCc1ccco1
InChIInChI=1S/C17H19N3O3/c21-16(19-17(22)18-10-15-6-3-9-23-15)12-20-8-7-13-4-1-2-5-14(13)11-20/h3,6-9,11H,1-2,4-5,10,12H2,(H-,18,19,21,22)/p+1
InChIKeyDEIPFIFATBOBHW-UHFFFAOYSA-O
MW314.37 g/mol
LogP1.47
Rot. Bonds4

About N-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8876913) has the molecular formula C17H20N3O3+ and a molecular weight of 314.37 g/mol. Its IUPAC name is N-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8876913
Molecular FormulaC17H20N3O3+
Molecular Weight314.37 g/mol
Exact Mass314.15
IUPAC NameN-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESO=C(C[n+]1ccc2c(c1)CCCC2)NC(=O)NCc1ccco1
InChIInChI=1S/C17H19N3O3/c21-16(19-17(22)18-10-15-6-3-9-23-15)12-20-8-7-13-4-1-2-5-14(13)11-20/h3,6-9,11H,1-2,4-5,10,12H2,(H-,18,19,21,22)/p+1
InChIKeyDEIPFIFATBOBHW-UHFFFAOYSA-O
XLogP1.47
TPSA75.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethylcarbamoyl)-2-isoquinolin-2-ium-2-ylacetamide
CID 8828950
1-amino-N-(furan-2-ylmethyl)cyclopentane-1-carboxamide
CID 60866496
2-[(4S)-4-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 7884082
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717562
2-(dipropylamino)-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 43061736
N-(furan-2-ylmethylcarbamoyl)-2-piperazin-1-ylacetamide
CID 43348702
ethyl 2-[[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl]-methylamino]acetate
CID 62011616
N-(furan-2-ylmethyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]propanamide
CID 51096389
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] furan-2-carboxylate
CID 2631632
2-(azetidin-3-ylmethylsulfanyl)-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 66289917
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 2123025
1-(furan-2-ylmethyl)-3-propan-2-ylurea
CID 819269

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8876913) is N-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is O=C(C[n+]1ccc2c(c1)CCCC2)NC(=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is DEIPFIFATBOBHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O3/c21-16(19-17(22)18-10-15-6-3-9-23-15)12-20-8-7-13-4-1-2-5-14(13)11-20/h3,6-9,11H,1-2,4-5,10,12H2,(H-,18,19,21,22)/p+1.
What are the key properties of N-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 314.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethylcarbamoyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8876913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).