2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride

C19H33Cl2N3O — CID 18456396

IUPAC2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCCC(CC)N1CCN(C(=O)Cc2ccc(N(C)C)cc2)CC1.Cl.Cl
InChIInChI=1S/C19H31N3O.2ClH/c1-5-17(6-2)21-11-13-22(14-12-21)19(23)15-16-7-9-18(10-8-16)20(3)4;;/h7-10,17H,5-6,11-15H2,1-4H3;2*1H
InChIKeyRBSGESMHTSDNGS-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.47
Rot. Bonds6

About 2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride

2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride (PubChem CID 18456396) has the molecular formula C19H33Cl2N3O and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride
PubChem CID18456396
Molecular FormulaC19H33Cl2N3O
Molecular Weight390.40 g/mol
Exact Mass389.20
IUPAC Name2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCCC(CC)N1CCN(C(=O)Cc2ccc(N(C)C)cc2)CC1.Cl.Cl
InChIInChI=1S/C19H31N3O.2ClH/c1-5-17(6-2)21-11-13-22(14-12-21)19(23)15-16-7-9-18(10-8-16)20(3)4;;/h7-10,17H,5-6,11-15H2,1-4H3;2*1H
InChIKeyRBSGESMHTSDNGS-UHFFFAOYSA-N
XLogP3.47
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride (CID 18456396) is 2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride is CCC(CC)N1CCN(C(=O)Cc2ccc(N(C)C)cc2)CC1.Cl.Cl.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride?
The InChIKey is RBSGESMHTSDNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O.2ClH/c1-5-17(6-2)21-11-13-22(14-12-21)19(23)15-16-7-9-18(10-8-16)20(3)4;;/h7-10,17H,5-6,11-15H2,1-4H3;2*1H.
What are the key properties of 2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride?
2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride has a molecular weight of 390.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 18456396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).