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

C24H27N3O2 — CID 135417390

IUPAC3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one
SMILESCC(CCN1CCN(c2ccccc2)CC1)/N=C/C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C24H27N3O2/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/b25-17+
InChIKeyNJOZCPFKPGWSCP-KOEQRZSOSA-N
MW389.50 g/mol
LogP3.82
Rot. Bonds6

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

3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one (PubChem CID 135417390) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one
PubChem CID135417390
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one
SMILESCC(CCN1CCN(c2ccccc2)CC1)/N=C/C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C24H27N3O2/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/b25-17+
InChIKeyNJOZCPFKPGWSCP-KOEQRZSOSA-N
XLogP3.82
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.82
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?
The IUPAC name of 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one (CID 135417390) is 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one is CC(CCN1CCN(c2ccccc2)CC1)/N=C/C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one?
The InChIKey is NJOZCPFKPGWSCP-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H27N3O2/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/b25-17+.
What are the key properties of 3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one?
3-hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one has a molecular weight of 389.50 g/mol, XLogP of 3.82, 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 is sourced from PubChem (CID 135417390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).