5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid

C21H29N3O5S — CID 87560491

IUPAC5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(=O)c1ccc(Oc2ccc(CNCCC3CCCC3)cc2)cn1
InChIInChI=1S/C20H25N3O2.CH4O3S/c21-20(24)19-10-9-18(14-23-19)25-17-7-5-16(6-8-17)13-22-12-11-15-3-1-2-4-15;1-5(2,3)4/h5-10,14-15,22H,1-4,11-13H2,(H2,21,24);1H3,(H,2,3,4)
InChIKeyDKAWYEWIYUYMSM-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.15
Rot. Bonds8

About 5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid

5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid (PubChem CID 87560491) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is 5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid
PubChem CID87560491
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(=O)c1ccc(Oc2ccc(CNCCC3CCCC3)cc2)cn1
InChIInChI=1S/C20H25N3O2.CH4O3S/c21-20(24)19-10-9-18(14-23-19)25-17-7-5-16(6-8-17)13-22-12-11-15-3-1-2-4-15;1-5(2,3)4/h5-10,14-15,22H,1-4,11-13H2,(H2,21,24);1H3,(H,2,3,4)
InChIKeyDKAWYEWIYUYMSM-UHFFFAOYSA-N
XLogP3.15
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
CID 90982273
1-[5-[4-[(2-cyclopentylethylamino)methyl]-2-methoxyphenoxy]-2-pyridinyl]ethenamine
CID 142876543
[[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
CID 91022651
2-cyclobutyl-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 115690193
2-cyclopentyl-N-[[4-(3-methylbutoxy)phenyl]methyl]ethanamine
CID 63450563
3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
CID 59849845
5-[(cyclopentylamino)methyl]pyridine-2-carboxamide
CID 115685055
5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
CID 150999370
5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide
CID 149496434
5-[2-fluoro-4-[(4-methylpentylamino)methyl]phenoxy]pyridine-2-carboxamide
CID 59730177
2-cyclopentyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 60732889
4-chloro-3-[5-[(2-cyclohexylethylamino)methyl]-2-pyridinyl]benzamide
CID 25216968

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid?
The IUPAC name of 5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid (CID 87560491) is 5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for 5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid?
The canonical SMILES for 5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.NC(=O)c1ccc(Oc2ccc(CNCCC3CCCC3)cc2)cn1.
What is the InChIKey of 5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid?
The InChIKey is DKAWYEWIYUYMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.CH4O3S/c21-20(24)19-10-9-18(14-23-19)25-17-7-5-16(6-8-17)13-22-12-11-15-3-1-2-4-15;1-5(2,3)4/h5-10,14-15,22H,1-4,11-13H2,(H2,21,24);1H3,(H,2,3,4).
What are the key properties of 5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid?
5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid has a molecular weight of 435.55 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 87560491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).