[4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride

C21H29Cl2N3O2 — CID 119517656

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride
SMILESCc1ccc(OCc2cccc(C(=O)N3CCC(C(C)N)CC3)c2)cn1.Cl.Cl
InChIInChI=1S/C21H27N3O2.2ClH/c1-15-6-7-20(13-23-15)26-14-17-4-3-5-19(12-17)21(25)24-10-8-18(9-11-24)16(2)22;;/h3-7,12-13,16,18H,8-11,14,22H2,1-2H3;2*1H
InChIKeyZAECYTPRKKXHED-UHFFFAOYSA-N
MW426.39 g/mol
LogP4.01
Rot. Bonds5

About [4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride

[4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride (PubChem CID 119517656) has the molecular formula C21H29Cl2N3O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride
PubChem CID119517656
Molecular FormulaC21H29Cl2N3O2
Molecular Weight426.39 g/mol
Exact Mass425.16
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride
SMILESCc1ccc(OCc2cccc(C(=O)N3CCC(C(C)N)CC3)c2)cn1.Cl.Cl
InChIInChI=1S/C21H27N3O2.2ClH/c1-15-6-7-20(13-23-15)26-14-17-4-3-5-19(12-17)21(25)24-10-8-18(9-11-24)16(2)22;;/h3-7,12-13,16,18H,8-11,14,22H2,1-2H3;2*1H
InChIKeyZAECYTPRKKXHED-UHFFFAOYSA-N
XLogP4.01
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride with MolForge

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone
CID 119517657
[4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119517993
1-[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119355401
(6R)-6-methyl-4-[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]morpholine-2-carboxylic acid
CID 120536231
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 119518490
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124692147
N-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride
CID 119589690
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide
CID 86950753
3-cyclopropyl-2-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]propanoic acid
CID 120535893
[4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
CID 119519782
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 124686638
[3-(aminomethyl)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 102978293

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride (CID 119517656) is [4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride is Cc1ccc(OCc2cccc(C(=O)N3CCC(C(C)N)CC3)c2)cn1.Cl.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride?
The InChIKey is ZAECYTPRKKXHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.2ClH/c1-15-6-7-20(13-23-15)26-14-17-4-3-5-19(12-17)21(25)24-10-8-18(9-11-24)16(2)22;;/h3-7,12-13,16,18H,8-11,14,22H2,1-2H3;2*1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride has a molecular weight of 426.39 g/mol, XLogP of 4.01, 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-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119517656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).