[3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride

C21H36Cl2N4O — CID 119398891

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride
SMILESCNCC1CCCN(C(=O)c2ccc(N3CCN(C(C)C)CC3)cc2)C1.Cl.Cl
InChIInChI=1S/C21H34N4O.2ClH/c1-17(2)23-11-13-24(14-12-23)20-8-6-19(7-9-20)21(26)25-10-4-5-18(16-25)15-22-3;;/h6-9,17-18,22H,4-5,10-16H2,1-3H3;2*1H
InChIKeyOKDKGTFODLXTCL-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.13
Rot. Bonds5

About [3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride

[3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride (PubChem CID 119398891) has the molecular formula C21H36Cl2N4O and a molecular weight of 431.45 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride
PubChem CID119398891
Molecular FormulaC21H36Cl2N4O
Molecular Weight431.45 g/mol
Exact Mass430.23
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride
SMILESCNCC1CCCN(C(=O)c2ccc(N3CCN(C(C)C)CC3)cc2)C1.Cl.Cl
InChIInChI=1S/C21H34N4O.2ClH/c1-17(2)23-11-13-24(14-12-23)20-8-6-19(7-9-20)21(26)25-10-4-5-18(16-25)15-22-3;;/h6-9,17-18,22H,4-5,10-16H2,1-3H3;2*1H
InChIKeyOKDKGTFODLXTCL-UHFFFAOYSA-N
XLogP3.13
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride with MolForge

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Related Compounds

(3-aminopiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
CID 119381756
[3-(methylamino)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
CID 119493758
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
1-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]propan-1-one
CID 119397428
2-methyl-N-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]propanamide
CID 119397639
[3-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 61204344
[3-(methylaminomethyl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119397457
(4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205449
(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107728705
[4-(2-methoxyethoxy)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396826
N-(2,2-dimethylpropyl)-4-[3-(methylaminomethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119397904
[3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 119397113

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride (CID 119398891) is [3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride is CNCC1CCCN(C(=O)c2ccc(N3CCN(C(C)C)CC3)cc2)C1.Cl.Cl.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride?
The InChIKey is OKDKGTFODLXTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.2ClH/c1-17(2)23-11-13-24(14-12-23)20-8-6-19(7-9-20)21(26)25-10-4-5-18(16-25)15-22-3;;/h6-9,17-18,22H,4-5,10-16H2,1-3H3;2*1H.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride?
[3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride has a molecular weight of 431.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119398891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).