[4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride

C18H24BrCl2N3O — CID 119519468

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride
SMILESCc1cc(C(=O)N2CCC(C(C)N)CC2)c2ccc(Br)cc2n1.Cl.Cl
InChIInChI=1S/C18H22BrN3O.2ClH/c1-11-9-16(15-4-3-14(19)10-17(15)21-11)18(23)22-7-5-13(6-8-22)12(2)20;;/h3-4,9-10,12-13H,5-8,20H2,1-2H3;2*1H
InChIKeyDRZWADLMWFAJJE-UHFFFAOYSA-N
MW449.22 g/mol
LogP4.35
Rot. Bonds2

About [4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride

[4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride (PubChem CID 119519468) has the molecular formula C18H24BrCl2N3O and a molecular weight of 449.22 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride
PubChem CID119519468
Molecular FormulaC18H24BrCl2N3O
Molecular Weight449.22 g/mol
Exact Mass447.05
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride
SMILESCc1cc(C(=O)N2CCC(C(C)N)CC2)c2ccc(Br)cc2n1.Cl.Cl
InChIInChI=1S/C18H22BrN3O.2ClH/c1-11-9-16(15-4-3-14(19)10-17(15)21-11)18(23)22-7-5-13(6-8-22)12(2)20;;/h3-4,9-10,12-13H,5-8,20H2,1-2H3;2*1H
InChIKeyDRZWADLMWFAJJE-UHFFFAOYSA-N
XLogP4.35
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.22
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride (CID 119519468) is [4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride is Cc1cc(C(=O)N2CCC(C(C)N)CC2)c2ccc(Br)cc2n1.Cl.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride?
The InChIKey is DRZWADLMWFAJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O.2ClH/c1-11-9-16(15-4-3-14(19)10-17(15)21-11)18(23)22-7-5-13(6-8-22)12(2)20;;/h3-4,9-10,12-13H,5-8,20H2,1-2H3;2*1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride has a molecular weight of 449.22 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 119519468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).