6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride

C17H20BrCl2N3O2 — CID 119513174

IUPAC6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1CCCN1)c1ccc(Oc2cccc(Br)c2)nc1
InChIInChI=1S/C17H18BrN3O2.2ClH/c18-13-3-1-5-15(9-13)23-16-7-6-12(10-20-16)17(22)21-11-14-4-2-8-19-14;;/h1,3,5-7,9-10,14,19H,2,4,8,11H2,(H,21,22);2*1H
InChIKeyPPKADGOIIVHGLZ-UHFFFAOYSA-N
MW449.18 g/mol
LogP3.96
Rot. Bonds5

About 6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride

6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride (PubChem CID 119513174) has the molecular formula C17H20BrCl2N3O2 and a molecular weight of 449.18 g/mol. Its IUPAC name is 6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride
PubChem CID119513174
Molecular FormulaC17H20BrCl2N3O2
Molecular Weight449.18 g/mol
Exact Mass447.01
IUPAC Name6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1CCCN1)c1ccc(Oc2cccc(Br)c2)nc1
InChIInChI=1S/C17H18BrN3O2.2ClH/c18-13-3-1-5-15(9-13)23-16-7-6-12(10-20-16)17(22)21-11-14-4-2-8-19-14;;/h1,3,5-7,9-10,14,19H,2,4,8,11H2,(H,21,22);2*1H
InChIKeyPPKADGOIIVHGLZ-UHFFFAOYSA-N
XLogP3.96
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.18
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-bromophenoxy)-N-piperidin-3-ylpyridine-3-carboxamide;dihydrochloride
CID 119427629
6-(3-bromophenoxy)-N-piperidin-3-ylpyridine-3-carboxamide
CID 119427630
6-(3-bromophenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;dihydrochloride
CID 119388966
6-(3-bromophenoxy)-N-[2-(cyclohexanecarbonylamino)ethyl]pyridine-3-carboxamide
CID 55806412
6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide
CID 55814280
1-(3-bromophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119510837
6-(3-bromophenoxy)-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide
CID 78887929
N-(1-amino-2-cyclopropylpropan-2-yl)-6-(3-bromophenoxy)pyridine-3-carboxamide;dihydrochloride
CID 119574786
N-(pyrrolidin-2-ylmethyl)-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide
CID 119514748
6-(3-bromophenoxy)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide
CID 55706775
6-(3-bromophenoxy)-N-[2-(cyclopropylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 46486838
N-(pyrrolidin-2-ylmethyl)naphthalene-2-carboxamide;hydrochloride
CID 119514272

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride?
The IUPAC name of 6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride (CID 119513174) is 6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride.
What is the SMILES notation for 6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride?
The canonical SMILES for 6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride is Cl.Cl.O=C(NCC1CCCN1)c1ccc(Oc2cccc(Br)c2)nc1.
What is the InChIKey of 6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride?
The InChIKey is PPKADGOIIVHGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2.2ClH/c18-13-3-1-5-15(9-13)23-16-7-6-12(10-20-16)17(22)21-11-14-4-2-8-19-14;;/h1,3,5-7,9-10,14,19H,2,4,8,11H2,(H,21,22);2*1H.
What are the key properties of 6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride?
6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride has a molecular weight of 449.18 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 119513174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).