methyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride

C18H29ClN2O3 — CID 120781821

IUPACmethyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride
SMILESCOC(=O)C(C)Oc1ccc(CN2CCC(N)C(C)(C)C2)cc1.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-13(17(21)22-4)23-15-7-5-14(6-8-15)11-20-10-9-16(19)18(2,3)12-20;/h5-8,13,16H,9-12,19H2,1-4H3;1H
InChIKeyZIEMMPSDRBVBHV-UHFFFAOYSA-N
MW356.89 g/mol
LogP2.61
Rot. Bonds5

About methyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride

methyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride (PubChem CID 120781821) has the molecular formula C18H29ClN2O3 and a molecular weight of 356.89 g/mol. Its IUPAC name is methyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride
PubChem CID120781821
Molecular FormulaC18H29ClN2O3
Molecular Weight356.89 g/mol
Exact Mass356.19
IUPAC Namemethyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride
SMILESCOC(=O)C(C)Oc1ccc(CN2CCC(N)C(C)(C)C2)cc1.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-13(17(21)22-4)23-15-7-5-14(6-8-15)11-20-10-9-16(19)18(2,3)12-20;/h5-8,13,16H,9-12,19H2,1-4H3;1H
InChIKeyZIEMMPSDRBVBHV-UHFFFAOYSA-N
XLogP2.61
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride with MolForge

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Related Compounds

1-[[4-(difluoromethoxy)phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120774453
1-[(4-ethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120782053
1-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120847094
3,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-amine
CID 120774958
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide;hydrochloride
CID 120774996
methyl (2R)-2-[4-(hydroxymethyl)phenoxy]propanoate
CID 103337931
1-[(3,5-dimethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781581
5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 120781422
1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120774951
3,3-dimethyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine
CID 120781709
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 120774997
5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methoxyphenol
CID 120781423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride?
The IUPAC name of methyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride (CID 120781821) is methyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride.
What is the SMILES notation for methyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride?
The canonical SMILES for methyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride is COC(=O)C(C)Oc1ccc(CN2CCC(N)C(C)(C)C2)cc1.Cl.
What is the InChIKey of methyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride?
The InChIKey is ZIEMMPSDRBVBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3.ClH/c1-13(17(21)22-4)23-15-7-5-14(6-8-15)11-20-10-9-16(19)18(2,3)12-20;/h5-8,13,16H,9-12,19H2,1-4H3;1H.
What are the key properties of methyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride?
methyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride has a molecular weight of 356.89 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenoxy]propanoate;hydrochloride is sourced from PubChem (CID 120781821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).