N-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide

C22H28N3O2+ — CID 86306119

IUPACN-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide
SMILESCCCC[NH+]1CCC[C@@H]1CNC(=O)c1cc(C#N)c2ccccc2c1OC
InChIInChI=1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)/p+1/t17-/m1/s1
InChIKeyIDZASIQMRGPBCQ-QGZVFWFLSA-O
MW366.49 g/mol
LogP2.30
Rot. Bonds7

About N-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide

N-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide (PubChem CID 86306119) has the molecular formula C22H28N3O2+ and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide
PubChem CID86306119
Molecular FormulaC22H28N3O2+
Molecular Weight366.49 g/mol
Exact Mass366.22
IUPAC NameN-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide
SMILESCCCC[NH+]1CCC[C@@H]1CNC(=O)c1cc(C#N)c2ccccc2c1OC
InChIInChI=1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)/p+1/t17-/m1/s1
InChIKeyIDZASIQMRGPBCQ-QGZVFWFLSA-O
XLogP2.30
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-N-[2-(dibutylamino)ethyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride
CID 67614626
4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride
CID 18983061
N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-methoxy-1H-indole-2-carboxamide
CID 7646480
4-(dimethylamino)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide
CID 7390464
N'-(2-ethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]oxamide
CID 7330201
N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 8839695
4-chloro-1-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]naphthalene-2-carboxamide
CID 18983069
2-(2-cyanophenoxy)-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 84597934
1-butyl-2-ethylpyrrolidin-1-ium fluoride
CID 171570086
N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide
CID 10672913
N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide
CID 101346624
N-[(4-methylcyclohexyl)methyl]-1H-indole-3-carboxamide
CID 61381158

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide (CID 86306119) is N-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide is CCCC[NH+]1CCC[C@@H]1CNC(=O)c1cc(C#N)c2ccccc2c1OC.
What is the InChIKey of N-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide?
The InChIKey is IDZASIQMRGPBCQ-QGZVFWFLSA-O. The full InChI is InChI=1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)/p+1/t17-/m1/s1.
What are the key properties of N-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide?
N-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-butylpyrrolidin-1-ium-2-yl]methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 86306119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).