4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol

C23H33FN4O2 — CID 143939824

IUPAC4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol
SMILESCCN1CCN(Cc2ccc(NC(N)c3cc(C(C)C)c(O)cc3O)cc2F)CC1
InChIInChI=1S/C23H33FN4O2/c1-4-27-7-9-28(10-8-27)14-16-5-6-17(11-20(16)24)26-23(25)19-12-18(15(2)3)21(29)13-22(19)30/h5-6,11-13,15,23,26,29-30H,4,7-10,14,25H2,1-3H3
InChIKeyZUJMUQMBQZXCNL-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.57
Rot. Bonds7

About 4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol

4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 143939824) has the molecular formula C23H33FN4O2 and a molecular weight of 416.54 g/mol. Its IUPAC name is 4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID143939824
Molecular FormulaC23H33FN4O2
Molecular Weight416.54 g/mol
Exact Mass416.26
IUPAC Name4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol
SMILESCCN1CCN(Cc2ccc(NC(N)c3cc(C(C)C)c(O)cc3O)cc2F)CC1
InChIInChI=1S/C23H33FN4O2/c1-4-27-7-9-28(10-8-27)14-16-5-6-17(11-20(16)24)26-23(25)19-12-18(15(2)3)21(29)13-22(19)30/h5-6,11-13,15,23,26,29-30H,4,7-10,14,25H2,1-3H3
InChIKeyZUJMUQMBQZXCNL-UHFFFAOYSA-N
XLogP3.57
TPSA84.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol (CID 143939824) is 4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol is CCN1CCN(Cc2ccc(NC(N)c3cc(C(C)C)c(O)cc3O)cc2F)CC1.
What is the InChIKey of 4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is ZUJMUQMBQZXCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O2/c1-4-27-7-9-28(10-8-27)14-16-5-6-17(11-20(16)24)26-23(25)19-12-18(15(2)3)21(29)13-22(19)30/h5-6,11-13,15,23,26,29-30H,4,7-10,14,25H2,1-3H3.
What are the key properties of 4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol?
4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 416.54 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]methyl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 143939824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).