3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride

C17H20Cl2N2O3 — CID 68782480

IUPAC3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride
SMILESCNC1(COc2cncc(-c3cccc(C(=O)O)c3)c2)CC1.Cl.Cl
InChIInChI=1S/C17H18N2O3.2ClH/c1-18-17(5-6-17)11-22-15-8-14(9-19-10-15)12-3-2-4-13(7-12)16(20)21;;/h2-4,7-10,18H,5-6,11H2,1H3,(H,20,21);2*1H
InChIKeyHZXAUSCPFCJHJJ-UHFFFAOYSA-N
MW371.26 g/mol
LogP3.42
Rot. Bonds6

About 3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride

3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride (PubChem CID 68782480) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is 3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride
PubChem CID68782480
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Name3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride
SMILESCNC1(COc2cncc(-c3cccc(C(=O)O)c3)c2)CC1.Cl.Cl
InChIInChI=1S/C17H18N2O3.2ClH/c1-18-17(5-6-17)11-22-15-8-14(9-19-10-15)12-3-2-4-13(7-12)16(20)21;;/h2-4,7-10,18H,5-6,11H2,1H3,(H,20,21);2*1H
InChIKeyHZXAUSCPFCJHJJ-UHFFFAOYSA-N
XLogP3.42
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride?
The IUPAC name of 3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride (CID 68782480) is 3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride?
The canonical SMILES for 3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride is CNC1(COc2cncc(-c3cccc(C(=O)O)c3)c2)CC1.Cl.Cl.
What is the InChIKey of 3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride?
The InChIKey is HZXAUSCPFCJHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3.2ClH/c1-18-17(5-6-17)11-22-15-8-14(9-19-10-15)12-3-2-4-13(7-12)16(20)21;;/h2-4,7-10,18H,5-6,11H2,1H3,(H,20,21);2*1H.
What are the key properties of 3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride?
3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride has a molecular weight of 371.26 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 68782480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).