[4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride

C20H33ClN2O4 — CID 119543739

IUPAC[4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride
SMILESCCOc1cc(C(=O)N2CCC(CNC)CC2)cc(OCC)c1OCC.Cl
InChIInChI=1S/C20H32N2O4.ClH/c1-5-24-17-12-16(13-18(25-6-2)19(17)26-7-3)20(23)22-10-8-15(9-11-22)14-21-4;/h12-13,15,21H,5-11,14H2,1-4H3;1H
InChIKeyRYEGGAPJXFIPAA-UHFFFAOYSA-N
MW400.95 g/mol
LogP3.38
Rot. Bonds9

About [4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride

[4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride (PubChem CID 119543739) has the molecular formula C20H33ClN2O4 and a molecular weight of 400.95 g/mol. Its IUPAC name is [4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride
PubChem CID119543739
Molecular FormulaC20H33ClN2O4
Molecular Weight400.95 g/mol
Exact Mass400.21
IUPAC Name[4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride
SMILESCCOc1cc(C(=O)N2CCC(CNC)CC2)cc(OCC)c1OCC.Cl
InChIInChI=1S/C20H32N2O4.ClH/c1-5-24-17-12-16(13-18(25-6-2)19(17)26-7-3)20(23)22-10-8-15(9-11-22)14-21-4;/h12-13,15,21H,5-11,14H2,1-4H3;1H
InChIKeyRYEGGAPJXFIPAA-UHFFFAOYSA-N
XLogP3.38
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-diethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543155
methyl N-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]carbamate
CID 108564110
(4-bromo-3,5-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542621
2,2-dichloro-N-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]acetamide
CID 108564107
1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea
CID 108564112
2,2,2-trifluoro-N-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]acetamide
CID 108548679
cyclobutyl-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]methanone
CID 56510742
(4-ethylpiperazin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 4065244
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645244
(3,4-diethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119644683
1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 108567965
[4-(difluoromethoxy)-3,5-dimethylphenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546430

Frequently Asked Questions

What is the IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride?
The IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride (CID 119543739) is [4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride is CCOc1cc(C(=O)N2CCC(CNC)CC2)cc(OCC)c1OCC.Cl.
What is the InChIKey of [4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride?
The InChIKey is RYEGGAPJXFIPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4.ClH/c1-5-24-17-12-16(13-18(25-6-2)19(17)26-7-3)20(23)22-10-8-15(9-11-22)14-21-4;/h12-13,15,21H,5-11,14H2,1-4H3;1H.
What are the key properties of [4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride?
[4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride has a molecular weight of 400.95 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119543739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).