[4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol

C23H28N4O — CID 10045088

IUPAC[4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol
SMILESCc1nc2ccccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1CO
InChIInChI=1S/C23H28N4O/c1-16-14-27(13-12-26(16)3)19-10-8-18(9-11-19)25-23-20-6-4-5-7-22(20)24-17(2)21(23)15-28/h4-11,16,28H,12-15H2,1-3H3,(H,24,25)
InChIKeyBSEZBDDBKUJHQP-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.92
Rot. Bonds4

About [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol

[4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol (PubChem CID 10045088) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol.

Molecular Properties

Compound Name[4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol
PubChem CID10045088
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name[4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol
SMILESCc1nc2ccccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1CO
InChIInChI=1S/C23H28N4O/c1-16-14-27(13-12-26(16)3)19-10-8-18(9-11-19)25-23-20-6-4-5-7-22(20)24-17(2)21(23)15-28/h4-11,16,28H,12-15H2,1-3H3,(H,24,25)
InChIKeyBSEZBDDBKUJHQP-UHFFFAOYSA-N
XLogP3.92
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol?
The IUPAC name of [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol (CID 10045088) is [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol.
What is the SMILES notation for [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol?
The canonical SMILES for [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol is Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1CO.
What is the InChIKey of [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol?
The InChIKey is BSEZBDDBKUJHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-16-14-27(13-12-26(16)3)19-10-8-18(9-11-19)25-23-20-6-4-5-7-22(20)24-17(2)21(23)15-28/h4-11,16,28H,12-15H2,1-3H3,(H,24,25).
What are the key properties of [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol?
[4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol has a molecular weight of 376.50 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-2-methylquinolin-3-yl]methanol is sourced from PubChem (CID 10045088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).