2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol

C25H26ClN3O3 — CID 137307213

IUPAC2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol
SMILESCN1CCCC1CCNc1cc(-c2ccc3c(c2)OCO3)cc(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C25H26ClN3O3/c1-29-10-2-3-19(29)8-9-27-25-13-17(16-4-7-23-24(12-16)32-15-31-23)11-21(28-25)20-14-18(26)5-6-22(20)30/h4-7,11-14,19,30H,2-3,8-10,15H2,1H3,(H,27,28)
InChIKeyBQGVOHQDVASSLK-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.40
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol

2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol (PubChem CID 137307213) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol
PubChem CID137307213
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol
SMILESCN1CCCC1CCNc1cc(-c2ccc3c(c2)OCO3)cc(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C25H26ClN3O3/c1-29-10-2-3-19(29)8-9-27-25-13-17(16-4-7-23-24(12-16)32-15-31-23)11-21(28-25)20-14-18(26)5-6-22(20)30/h4-7,11-14,19,30H,2-3,8-10,15H2,1H3,(H,27,28)
InChIKeyBQGVOHQDVASSLK-UHFFFAOYSA-N
XLogP5.40
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzodioxol-5-yl)-6-(ethylamino)-2-pyridinyl]-4-chlorophenol
CID 137307190
2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol
CID 137307258
4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine
CID 558705
4-chloro-N-[2-(1-methylpiperidin-2-yl)ethyl]aniline
CID 62413919
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
CID 11999498
4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250285
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine
CID 95584258
2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol
CID 84564796
N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridin-2-amine
CID 141285669
N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanamine
CID 83960579
4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol
CID 137290748
2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline
CID 141438002

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol (CID 137307213) is 2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol is CN1CCCC1CCNc1cc(-c2ccc3c(c2)OCO3)cc(-c2cc(Cl)ccc2O)n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol?
The InChIKey is BQGVOHQDVASSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-29-10-2-3-19(29)8-9-27-25-13-17(16-4-7-23-24(12-16)32-15-31-23)11-21(28-25)20-14-18(26)5-6-22(20)30/h4-7,11-14,19,30H,2-3,8-10,15H2,1H3,(H,27,28).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol?
2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol has a molecular weight of 451.95 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol is sourced from PubChem (CID 137307213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).