3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride

C24H28ClN3O2 — CID 135417389

IUPAC3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride
SMILESCC(CCN1CCN(c2ccccc2)CC1)/N=C/C1=C(O)c2ccccc2C1=O.Cl
InChIInChI=1S/C24H27N3O2.ClH/c1-18(25-17-22-23(28)20-9-5-6-10-21(20)24(22)29)11-12-26-13-15-27(16-14-26)19-7-3-2-4-8-19;/h2-10,17-18,28H,11-16H2,1H3;1H/b25-17+;
InChIKeyXNDLMYBXXGVXNW-AREUYOMRSA-N
MW425.96 g/mol
LogP4.25
Rot. Bonds6

About 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride

3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride (PubChem CID 135417389) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride.

Molecular Properties

Compound Name3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride
PubChem CID135417389
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride
SMILESCC(CCN1CCN(c2ccccc2)CC1)/N=C/C1=C(O)c2ccccc2C1=O.Cl
InChIInChI=1S/C24H27N3O2.ClH/c1-18(25-17-22-23(28)20-9-5-6-10-21(20)24(22)29)11-12-26-13-15-27(16-14-26)19-7-3-2-4-8-19;/h2-10,17-18,28H,11-16H2,1H3;1H/b25-17+;
InChIKeyXNDLMYBXXGVXNW-AREUYOMRSA-N
XLogP4.25
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride?
The IUPAC name of 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride (CID 135417389) is 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride.
What is the SMILES notation for 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride?
The canonical SMILES for 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride is CC(CCN1CCN(c2ccccc2)CC1)/N=C/C1=C(O)c2ccccc2C1=O.Cl.
What is the InChIKey of 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride?
The InChIKey is XNDLMYBXXGVXNW-AREUYOMRSA-N. The full InChI is InChI=1S/C24H27N3O2.ClH/c1-18(25-17-22-23(28)20-9-5-6-10-21(20)24(22)29)11-12-26-13-15-27(16-14-26)19-7-3-2-4-8-19;/h2-10,17-18,28H,11-16H2,1H3;1H/b25-17+;.
What are the key properties of 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride?
3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride has a molecular weight of 425.96 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one;hydrochloride is sourced from PubChem (CID 135417389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).