1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride

C21H35Cl2N3O — CID 119892708

IUPAC1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
SMILESCc1cccc(NC2CCN(C(=O)CC(C)C3CCCNC3)CC2)c1.Cl.Cl
InChIInChI=1S/C21H33N3O.2ClH/c1-16-5-3-7-20(13-16)23-19-8-11-24(12-9-19)21(25)14-17(2)18-6-4-10-22-15-18;;/h3,5,7,13,17-19,22-23H,4,6,8-12,14-15H2,1-2H3;2*1H
InChIKeyFUUNXFQTHDURKD-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.27
Rot. Bonds5

About 1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride

1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride (PubChem CID 119892708) has the molecular formula C21H35Cl2N3O and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
PubChem CID119892708
Molecular FormulaC21H35Cl2N3O
Molecular Weight416.44 g/mol
Exact Mass415.22
IUPAC Name1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
SMILESCc1cccc(NC2CCN(C(=O)CC(C)C3CCCNC3)CC2)c1.Cl.Cl
InChIInChI=1S/C21H33N3O.2ClH/c1-16-5-3-7-20(13-16)23-19-8-11-24(12-9-19)21(25)14-17(2)18-6-4-10-22-15-18;;/h3,5,7,13,17-19,22-23H,4,6,8-12,14-15H2,1-2H3;2*1H
InChIKeyFUUNXFQTHDURKD-UHFFFAOYSA-N
XLogP4.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119828392
2-amino-1-[4-(3-methylanilino)piperidin-1-yl]ethanone;dihydrochloride
CID 119892722
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119828393
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119671893
1-[4-(2-methylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119686669
1-(4-fluorophenyl)-3-[1-(3-piperidin-3-ylbutanoyl)piperidin-4-yl]urea
CID 119734445
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119671894
2-methyl-N-[1-(3-piperidin-3-ylbutanoyl)piperidin-4-yl]furan-3-carboxamide;hydrochloride
CID 119771793
1-(4-cyclopropylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119843625
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119832584
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119754539
1-(4-cyclopentyloxypiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119765244

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride (CID 119892708) is 1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride is Cc1cccc(NC2CCN(C(=O)CC(C)C3CCCNC3)CC2)c1.Cl.Cl.
What is the InChIKey of 1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The InChIKey is FUUNXFQTHDURKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.2ClH/c1-16-5-3-7-20(13-16)23-19-8-11-24(12-9-19)21(25)14-17(2)18-6-4-10-22-15-18;;/h3,5,7,13,17-19,22-23H,4,6,8-12,14-15H2,1-2H3;2*1H.
What are the key properties of 1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride has a molecular weight of 416.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119892708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).