4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol

C27H29N5O — CID 174653874

IUPAC4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol
SMILESCc1cc(-c2ccc3ncc(N4CCN(c5ccc(CN)cc5)CC4)nc3c2)cc(C)c1O
InChIInChI=1S/C27H29N5O/c1-18-13-22(14-19(2)27(18)33)21-5-8-24-25(15-21)30-26(17-29-24)32-11-9-31(10-12-32)23-6-3-20(16-28)4-7-23/h3-8,13-15,17,33H,9-12,16,28H2,1-2H3
InChIKeyVPZAMLXESVIHLR-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.40
Rot. Bonds4

About 4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol

4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol (PubChem CID 174653874) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol
PubChem CID174653874
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol
SMILESCc1cc(-c2ccc3ncc(N4CCN(c5ccc(CN)cc5)CC4)nc3c2)cc(C)c1O
InChIInChI=1S/C27H29N5O/c1-18-13-22(14-19(2)27(18)33)21-5-8-24-25(15-21)30-26(17-29-24)32-11-9-31(10-12-32)23-6-3-20(16-28)4-7-23/h3-8,13-15,17,33H,9-12,16,28H2,1-2H3
InChIKeyVPZAMLXESVIHLR-UHFFFAOYSA-N
XLogP4.40
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol?
The IUPAC name of 4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol (CID 174653874) is 4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol?
The canonical SMILES for 4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol is Cc1cc(-c2ccc3ncc(N4CCN(c5ccc(CN)cc5)CC4)nc3c2)cc(C)c1O.
What is the InChIKey of 4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol?
The InChIKey is VPZAMLXESVIHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-18-13-22(14-19(2)27(18)33)21-5-8-24-25(15-21)30-26(17-29-24)32-11-9-31(10-12-32)23-6-3-20(16-28)4-7-23/h3-8,13-15,17,33H,9-12,16,28H2,1-2H3.
What are the key properties of 4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol?
4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol has a molecular weight of 439.56 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]quinoxalin-6-yl]-2,6-dimethylphenol is sourced from PubChem (CID 174653874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).