[3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride

C19H31Cl2N3O — CID 119398103

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
SMILESCNCC1CCCN(C(=O)c2cccc(CN3CCCC3)c2)C1.Cl.Cl
InChIInChI=1S/C19H29N3O.2ClH/c1-20-13-17-7-5-11-22(15-17)19(23)18-8-4-6-16(12-18)14-21-9-2-3-10-21;;/h4,6,8,12,17,20H,2-3,5,7,9-11,13-15H2,1H3;2*1H
InChIKeyRAFMMJZFUFWNDF-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.20
Rot. Bonds5

About [3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride

[3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride (PubChem CID 119398103) has the molecular formula C19H31Cl2N3O and a molecular weight of 388.38 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
PubChem CID119398103
Molecular FormulaC19H31Cl2N3O
Molecular Weight388.38 g/mol
Exact Mass387.18
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
SMILESCNCC1CCCN(C(=O)c2cccc(CN3CCCC3)c2)C1.Cl.Cl
InChIInChI=1S/C19H29N3O.2ClH/c1-20-13-17-7-5-11-22(15-17)19(23)18-8-4-6-16(12-18)14-21-9-2-3-10-21;;/h4,6,8,12,17,20H,2-3,5,7,9-11,13-15H2,1H3;2*1H
InChIKeyRAFMMJZFUFWNDF-UHFFFAOYSA-N
XLogP3.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(hydroxymethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 110904757
(3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395286
(3-hydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204151
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119486462
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119486463
[3-(methylaminomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 61205641
[3-[(dimethylamino)methyl]phenyl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612772
(3-ethoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397688
(4-aminopiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119376092
(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107728705
N,N-diethyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119396973
[3-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 60527564

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride (CID 119398103) is [3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride is CNCC1CCCN(C(=O)c2cccc(CN3CCCC3)c2)C1.Cl.Cl.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride?
The InChIKey is RAFMMJZFUFWNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.2ClH/c1-20-13-17-7-5-11-22(15-17)19(23)18-8-4-6-16(12-18)14-21-9-2-3-10-21;;/h4,6,8,12,17,20H,2-3,5,7,9-11,13-15H2,1H3;2*1H.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride?
[3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride has a molecular weight of 388.38 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119398103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).