1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride

C21H32ClN3O3 — CID 119543096

IUPAC1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride
SMILESCNCC1CCN(C(=O)C2CCCN(C(=O)COc3ccccc3)C2)CC1.Cl
InChIInChI=1S/C21H31N3O3.ClH/c1-22-14-17-9-12-23(13-10-17)21(26)18-6-5-11-24(15-18)20(25)16-27-19-7-3-2-4-8-19;/h2-4,7-8,17-18,22H,5-6,9-16H2,1H3;1H
InChIKeyFMHSPKYJCFSTJM-UHFFFAOYSA-N
MW409.96 g/mol
LogP2.18
Rot. Bonds6

About 1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride

1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride (PubChem CID 119543096) has the molecular formula C21H32ClN3O3 and a molecular weight of 409.96 g/mol. Its IUPAC name is 1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride
PubChem CID119543096
Molecular FormulaC21H32ClN3O3
Molecular Weight409.96 g/mol
Exact Mass409.21
IUPAC Name1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride
SMILESCNCC1CCN(C(=O)C2CCCN(C(=O)COc3ccccc3)C2)CC1.Cl
InChIInChI=1S/C21H31N3O3.ClH/c1-22-14-17-9-12-23(13-10-17)21(26)18-6-5-11-24(15-18)20(25)16-27-19-7-3-2-4-8-19;/h2-4,7-8,17-18,22H,5-6,9-16H2,1H3;1H
InChIKeyFMHSPKYJCFSTJM-UHFFFAOYSA-N
XLogP2.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride
CID 119538911
4-hydroxy-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120528073
3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119347944
N-(2-amino-2-methylpropyl)-1-(2-phenoxyacetyl)piperidine-3-carboxamide;hydrochloride
CID 119626264
3-methyl-1-[1-(2-phenoxyacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120529097
1-(3-aminopiperidin-1-yl)-2-phenoxyethanone;hydrochloride
CID 119377679
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538325
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-[3-(4-aminopiperidine-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 119376198
2-phenoxy-1-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]ethanone
CID 63241143
4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]benzamide;hydrochloride
CID 119396958

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride?
The IUPAC name of 1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride (CID 119543096) is 1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride.
What is the SMILES notation for 1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride?
The canonical SMILES for 1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride is CNCC1CCN(C(=O)C2CCCN(C(=O)COc3ccccc3)C2)CC1.Cl.
What is the InChIKey of 1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride?
The InChIKey is FMHSPKYJCFSTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3.ClH/c1-22-14-17-9-12-23(13-10-17)21(26)18-6-5-11-24(15-18)20(25)16-27-19-7-3-2-4-8-19;/h2-4,7-8,17-18,22H,5-6,9-16H2,1H3;1H.
What are the key properties of 1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride?
1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride is sourced from PubChem (CID 119543096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).