6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid

C21H31N3O6S — CID 87560034

IUPAC6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid
SMILESCCCCCCNCc1ccc(Oc2ccc(C(N)=O)cn2)c(OC)c1.CS(=O)(=O)O
InChIInChI=1S/C20H27N3O3.CH4O3S/c1-3-4-5-6-11-22-13-15-7-9-17(18(12-15)25-2)26-19-10-8-16(14-23-19)20(21)24;1-5(2,3)4/h7-10,12,14,22H,3-6,11,13H2,1-2H3,(H2,21,24);1H3,(H,2,3,4)
InChIKeyUZWDALCERDNUMM-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.16
Rot. Bonds11

About 6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid

6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid (PubChem CID 87560034) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is 6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid
PubChem CID87560034
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Name6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid
SMILESCCCCCCNCc1ccc(Oc2ccc(C(N)=O)cn2)c(OC)c1.CS(=O)(=O)O
InChIInChI=1S/C20H27N3O3.CH4O3S/c1-3-4-5-6-11-22-13-15-7-9-17(18(12-15)25-2)26-19-10-8-16(14-23-19)20(21)24;1-5(2,3)4/h7-10,12,14,22H,3-6,11,13H2,1-2H3,(H2,21,24);1H3,(H,2,3,4)
InChIKeyUZWDALCERDNUMM-UHFFFAOYSA-N
XLogP3.16
TPSA140.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methanesulfonic acid;6-[2-methoxy-4-(propylaminomethyl)phenoxy]pyridine-3-carboxamide
CID 87561327
3-methoxy-4-[[5-[(3-methylbutylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 142891069
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
[[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
CID 87559416
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide
CID 59730293
6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid
CID 87560923
[[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
CID 90748819
6-(4-formyl-2-methoxyphenoxy)pyridine-3-carboxamide
CID 59730016
[[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
CID 90705192
2-[4-(butylaminomethyl)-2-methoxyphenoxy]acetamide;hydrochloride
CID 17289414
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid?
The IUPAC name of 6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid (CID 87560034) is 6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid.
What is the SMILES notation for 6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid?
The canonical SMILES for 6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid is CCCCCCNCc1ccc(Oc2ccc(C(N)=O)cn2)c(OC)c1.CS(=O)(=O)O.
What is the InChIKey of 6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid?
The InChIKey is UZWDALCERDNUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.CH4O3S/c1-3-4-5-6-11-22-13-15-7-9-17(18(12-15)25-2)26-19-10-8-16(14-23-19)20(21)24;1-5(2,3)4/h7-10,12,14,22H,3-6,11,13H2,1-2H3,(H2,21,24);1H3,(H,2,3,4).
What are the key properties of 6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid?
6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid has a molecular weight of 453.56 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid is sourced from PubChem (CID 87560034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).