[4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride

C20H27Cl2N3O2 — CID 119517993

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
SMILESCC(N)C1CCN(C(=O)c2cccc(OCc3cccnc3)c2)CC1.Cl.Cl
InChIInChI=1S/C20H25N3O2.2ClH/c1-15(21)17-7-10-23(11-8-17)20(24)18-5-2-6-19(12-18)25-14-16-4-3-9-22-13-16;;/h2-6,9,12-13,15,17H,7-8,10-11,14,21H2,1H3;2*1H
InChIKeyHNWSJFFVRGYTDC-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.70
Rot. Bonds5

About [4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride

[4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride (PubChem CID 119517993) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
PubChem CID119517993
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
SMILESCC(N)C1CCN(C(=O)c2cccc(OCc3cccnc3)c2)CC1.Cl.Cl
InChIInChI=1S/C20H25N3O2.2ClH/c1-15(21)17-7-10-23(11-8-17)20(24)18-5-2-6-19(12-18)25-14-16-4-3-9-22-13-16;;/h2-6,9,12-13,15,17H,7-8,10-11,14,21H2,1H3;2*1H
InChIKeyHNWSJFFVRGYTDC-UHFFFAOYSA-N
XLogP3.70
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124692147
[4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride
CID 119517656
[(3R)-3-aminopyrrolidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119410481
1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-4-carboxylic acid
CID 119349727
[4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone
CID 119517657
[(3R)-3-aminopyrrolidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 119410482
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124689326
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 119518490
(4-anilinopiperidin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 86826233
(4-methylsulfonylpiperazin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 55822313
2-methyl-N-[1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidin-4-yl]benzamide
CID 55777615
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 55774411

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride (CID 119517993) is [4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride is CC(N)C1CCN(C(=O)c2cccc(OCc3cccnc3)c2)CC1.Cl.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
The InChIKey is HNWSJFFVRGYTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.2ClH/c1-15(21)17-7-10-23(11-8-17)20(24)18-5-2-6-19(12-18)25-14-16-4-3-9-22-13-16;;/h2-6,9,12-13,15,17H,7-8,10-11,14,21H2,1H3;2*1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride has a molecular weight of 412.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119517993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).