[3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride

C21H32ClN3O2 — CID 119397317

IUPAC[3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride
SMILESCNCC1CCCN(C(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)C1.Cl
InChIInChI=1S/C21H31N3O2.ClH/c1-21(20(26)23-12-6-8-17(15-23)14-22-2)11-7-13-24(16-21)19(25)18-9-4-3-5-10-18;/h3-5,9-10,17,22H,6-8,11-16H2,1-2H3;1H
InChIKeyPUYCTXAIBNKETP-UHFFFAOYSA-N
MW393.96 g/mol
LogP2.81
Rot. Bonds4

About [3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride

[3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride (PubChem CID 119397317) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is [3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride.

Molecular Properties

Compound Name[3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride
PubChem CID119397317
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name[3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride
SMILESCNCC1CCCN(C(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)C1.Cl
InChIInChI=1S/C21H31N3O2.ClH/c1-21(20(26)23-12-6-8-17(15-23)14-22-2)11-7-13-24(16-21)19(25)18-9-4-3-5-10-18;/h3-5,9-10,17,22H,6-8,11-16H2,1-2H3;1H
InChIKeyPUYCTXAIBNKETP-UHFFFAOYSA-N
XLogP2.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzoyl-3-methylpiperidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355365
N-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]benzamide;hydrochloride
CID 119397607
1-benzoyl-3-methyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119502630
[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone
CID 120819831
(3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979794
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
[3-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 61204344
(3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395286
2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
CID 61403916
(3-hydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204151
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
1-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]propan-1-one
CID 119397428

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride?
The IUPAC name of [3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride (CID 119397317) is [3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride.
What is the SMILES notation for [3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride?
The canonical SMILES for [3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride is CNCC1CCCN(C(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)C1.Cl.
What is the InChIKey of [3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride?
The InChIKey is PUYCTXAIBNKETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.ClH/c1-21(20(26)23-12-6-8-17(15-23)14-22-2)11-7-13-24(16-21)19(25)18-9-4-3-5-10-18;/h3-5,9-10,17,22H,6-8,11-16H2,1-2H3;1H.
What are the key properties of [3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride?
[3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride has a molecular weight of 393.96 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride is sourced from PubChem (CID 119397317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).