methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride

C21H29Cl2N3O3 — CID 18918539

IUPACmethyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride
SMILESCOC(=O)C(N)Cc1ccc(OCC2CCN(c3ccncc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H27N3O3.2ClH/c1-26-21(25)20(22)14-16-2-4-19(5-3-16)27-15-17-8-12-24(13-9-17)18-6-10-23-11-7-18;;/h2-7,10-11,17,20H,8-9,12-15,22H2,1H3;2*1H
InChIKeyWGIDOJYBNBPORC-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.26
Rot. Bonds7

About methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride

methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride (PubChem CID 18918539) has the molecular formula C21H29Cl2N3O3 and a molecular weight of 442.39 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride
PubChem CID18918539
Molecular FormulaC21H29Cl2N3O3
Molecular Weight442.39 g/mol
Exact Mass441.16
IUPAC Namemethyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride
SMILESCOC(=O)C(N)Cc1ccc(OCC2CCN(c3ccncc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H27N3O3.2ClH/c1-26-21(25)20(22)14-16-2-4-19(5-3-16)27-15-17-8-12-24(13-9-17)18-6-10-23-11-7-18;;/h2-7,10-11,17,20H,8-9,12-15,22H2,1H3;2*1H
InChIKeyWGIDOJYBNBPORC-UHFFFAOYSA-N
XLogP3.26
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride?
The IUPAC name of methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride (CID 18918539) is methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride.
What is the SMILES notation for methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride?
The canonical SMILES for methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride is COC(=O)C(N)Cc1ccc(OCC2CCN(c3ccncc3)CC2)cc1.Cl.Cl.
What is the InChIKey of methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride?
The InChIKey is WGIDOJYBNBPORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.2ClH/c1-26-21(25)20(22)14-16-2-4-19(5-3-16)27-15-17-8-12-24(13-9-17)18-6-10-23-11-7-18;;/h2-7,10-11,17,20H,8-9,12-15,22H2,1H3;2*1H.
What are the key properties of methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride?
methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride has a molecular weight of 442.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride is sourced from PubChem (CID 18918539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).