1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride

C23H39Cl2N3O — CID 119875260

IUPAC1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCC(CC(=O)N1CCC(CN(C)Cc2ccccc2)CC1)C1CCNCC1.Cl.Cl
InChIInChI=1S/C23H37N3O.2ClH/c1-19(22-8-12-24-13-9-22)16-23(27)26-14-10-21(11-15-26)18-25(2)17-20-6-4-3-5-7-20;;/h3-7,19,21-22,24H,8-18H2,1-2H3;2*1H
InChIKeyFNMAXKOWMBFJMN-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.23
Rot. Bonds7

About 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride

1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (PubChem CID 119875260) has the molecular formula C23H39Cl2N3O and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
PubChem CID119875260
Molecular FormulaC23H39Cl2N3O
Molecular Weight444.49 g/mol
Exact Mass443.25
IUPAC Name1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCC(CC(=O)N1CCC(CN(C)Cc2ccccc2)CC1)C1CCNCC1.Cl.Cl
InChIInChI=1S/C23H37N3O.2ClH/c1-19(22-8-12-24-13-9-22)16-23(27)26-14-10-21(11-15-26)18-25(2)17-20-6-4-3-5-7-20;;/h3-7,19,21-22,24H,8-18H2,1-2H3;2*1H
InChIKeyFNMAXKOWMBFJMN-UHFFFAOYSA-N
XLogP4.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride with MolForge

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Related Compounds

1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119852053
1-(4-phenylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119703057
N-benzyl-N-(cyclobutylmethyl)-3-piperidin-4-ylbutanamide;hydrochloride
CID 119752557
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
CID 66567053
1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119896709
1-(4-phenoxypiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119725118
1-(4-benzoylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119699761
(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 119875257
N-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]benzamide;hydrochloride
CID 119698231
N-phenyl-1-(3-piperidin-4-ylbutanoyl)piperidine-4-carboxamide;hydrochloride
CID 119692632
1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119687248
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119671893

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (CID 119875260) is 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is CC(CC(=O)N1CCC(CN(C)Cc2ccccc2)CC1)C1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The InChIKey is FNMAXKOWMBFJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O.2ClH/c1-19(22-8-12-24-13-9-22)16-23(27)26-14-10-21(11-15-26)18-25(2)17-20-6-4-3-5-7-20;;/h3-7,19,21-22,24H,8-18H2,1-2H3;2*1H.
What are the key properties of 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride has a molecular weight of 444.49 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119875260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).