1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride

C24H30ClN3O — CID 132908906

IUPAC1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1c2ccccc2C(CN2CCN(c3ccccc3)CC2)=CC1(C)C.Cl
InChIInChI=1S/C24H29N3O.ClH/c1-19(28)27-23-12-8-7-11-22(23)20(17-24(27,2)3)18-25-13-15-26(16-14-25)21-9-5-4-6-10-21;/h4-12,17H,13-16,18H2,1-3H3;1H
InChIKeyLWGXIRNHFRZHJK-UHFFFAOYSA-N
MW411.98 g/mol
LogP4.46
Rot. Bonds3

About 1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride

1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride (PubChem CID 132908906) has the molecular formula C24H30ClN3O and a molecular weight of 411.98 g/mol. Its IUPAC name is 1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride
PubChem CID132908906
Molecular FormulaC24H30ClN3O
Molecular Weight411.98 g/mol
Exact Mass411.21
IUPAC Name1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1c2ccccc2C(CN2CCN(c3ccccc3)CC2)=CC1(C)C.Cl
InChIInChI=1S/C24H29N3O.ClH/c1-19(28)27-23-12-8-7-11-22(23)20(17-24(27,2)3)18-25-13-15-26(16-14-25)21-9-5-4-6-10-21;/h4-12,17H,13-16,18H2,1-3H3;1H
InChIKeyLWGXIRNHFRZHJK-UHFFFAOYSA-N
XLogP4.46
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.98
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride (CID 132908906) is 1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride is CC(=O)N1c2ccccc2C(CN2CCN(c3ccccc3)CC2)=CC1(C)C.Cl.
What is the InChIKey of 1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride?
The InChIKey is LWGXIRNHFRZHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O.ClH/c1-19(28)27-23-12-8-7-11-22(23)20(17-24(27,2)3)18-25-13-15-26(16-14-25)21-9-5-4-6-10-21;/h4-12,17H,13-16,18H2,1-3H3;1H.
What are the key properties of 1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride?
1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride has a molecular weight of 411.98 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 132908906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).