sodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate

C16H21N2NaO3 — CID 20618908

IUPACsodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESCCCCNC(=O)c1ccc2c(c1)CCC(C(=O)[O-])N2C.[Na+]
InChIInChI=1S/C16H22N2O3.Na/c1-3-4-9-17-15(19)12-6-7-13-11(10-12)5-8-14(16(20)21)18(13)2;/h6-7,10,14H,3-5,8-9H2,1-2H3,(H,17,19)(H,20,21);/q;+1/p-1
InChIKeyJIWVURLFTXPIDY-UHFFFAOYSA-M
MW312.35 g/mol
LogP-2.28
Rot. Bonds5

About sodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate

sodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate (PubChem CID 20618908) has the molecular formula C16H21N2NaO3 and a molecular weight of 312.35 g/mol. Its IUPAC name is sodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate.

Molecular Properties

Compound Namesodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate
PubChem CID20618908
Molecular FormulaC16H21N2NaO3
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Namesodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESCCCCNC(=O)c1ccc2c(c1)CCC(C(=O)[O-])N2C.[Na+]
InChIInChI=1S/C16H22N2O3.Na/c1-3-4-9-17-15(19)12-6-7-13-11(10-12)5-8-14(16(20)21)18(13)2;/h6-7,10,14H,3-5,8-9H2,1-2H3,(H,17,19)(H,20,21);/q;+1/p-1
InChIKeyJIWVURLFTXPIDY-UHFFFAOYSA-M
XLogP-2.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 110485487
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N-butyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
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N-butyl-1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carboxamide
CID 23608850
(2R)-N-butyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92670891
7-N-[3-(butylamino)propyl]-2-N-hydroxy-1,2,3,4-tetrahydronaphthalene-2,7-dicarboxamide
CID 88582541
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
N-(5-hydroxypentyl)-1-methyl-2,3-dihydroindole-5-carboxamide
CID 110485516
1-(4-chlorophenyl)sulfonyl-N-pentyl-2,3-dihydroindole-5-carboxamide
CID 23608866
N-(3-formamidopropyl)-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 110485916
N-hexyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46515794
N-(3-butoxypropyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51219164

Frequently Asked Questions

What is the IUPAC name of sodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate?
The IUPAC name of sodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate (CID 20618908) is sodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate.
What is the SMILES notation for sodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate?
The canonical SMILES for sodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate is CCCCNC(=O)c1ccc2c(c1)CCC(C(=O)[O-])N2C.[Na+].
What is the InChIKey of sodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate?
The InChIKey is JIWVURLFTXPIDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N2O3.Na/c1-3-4-9-17-15(19)12-6-7-13-11(10-12)5-8-14(16(20)21)18(13)2;/h6-7,10,14H,3-5,8-9H2,1-2H3,(H,17,19)(H,20,21);/q;+1/p-1.
What are the key properties of sodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate?
sodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate has a molecular weight of 312.35 g/mol, XLogP of -2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(butylcarbamoyl)-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate is sourced from PubChem (CID 20618908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).