2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid

C20H27N3O2 — CID 50805947

IUPAC2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid
SMILESCN(CCCNc1cc(C(=O)O)c2ccccc2n1)C1CCCCC1
InChIInChI=1S/C20H27N3O2/c1-23(15-8-3-2-4-9-15)13-7-12-21-19-14-17(20(24)25)16-10-5-6-11-18(16)22-19/h5-6,10-11,14-15H,2-4,7-9,12-13H2,1H3,(H,21,22)(H,24,25)
InChIKeyTUKPVBAWGUQCJL-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.00
Rot. Bonds7

About 2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid

2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid (PubChem CID 50805947) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid
PubChem CID50805947
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid
SMILESCN(CCCNc1cc(C(=O)O)c2ccccc2n1)C1CCCCC1
InChIInChI=1S/C20H27N3O2/c1-23(15-8-3-2-4-9-15)13-7-12-21-19-14-17(20(24)25)16-10-5-6-11-18(16)22-19/h5-6,10-11,14-15H,2-4,7-9,12-13H2,1H3,(H,21,22)(H,24,25)
InChIKeyTUKPVBAWGUQCJL-UHFFFAOYSA-N
XLogP4.00
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
CID 15990959
N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide
CID 15990816
2-[2-(2-methylpiperidin-1-yl)ethylamino]quinoline-4-carboxylic acid
CID 50806128
2-[2-[bis(2-methylpropyl)amino]ethylamino]quinoline-4-carboxylic acid
CID 50805962
N-(6-bromo-2-methylpyrimidin-4-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine
CID 106193008
N-cyclopropyl-2-[3-(2-hydroxycyclohexyl)propylamino]quinoline-4-carboxamide
CID 133385061
6-N-[3-[cyclohexyl(methyl)amino]propyl]pyridine-2,6-diamine
CID 80648183
2-[(2-methylcyclopropyl)methylamino]quinoline-4-carboxylic acid
CID 113463887
N'-cyclohexyl-N'-methyl-N-(6-methylpyridazin-3-yl)propane-1,3-diamine
CID 61313714
1-benzyl-3-[3-[cyclohexyl(methyl)amino]propyl]urea
CID 86924684
2-(2-tert-butylsulfanylethylamino)-N-cyclopropylquinoline-4-carboxamide
CID 133275936
2-(but-2-ynylamino)quinoline-4-carboxylic acid
CID 113464681

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid?
The IUPAC name of 2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid (CID 50805947) is 2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid is CN(CCCNc1cc(C(=O)O)c2ccccc2n1)C1CCCCC1.
What is the InChIKey of 2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid?
The InChIKey is TUKPVBAWGUQCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-23(15-8-3-2-4-9-15)13-7-12-21-19-14-17(20(24)25)16-10-5-6-11-18(16)22-19/h5-6,10-11,14-15H,2-4,7-9,12-13H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid?
2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid has a molecular weight of 341.45 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid is sourced from PubChem (CID 50805947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).