3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one

C16H19N3O2 — CID 135505039

IUPAC3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one
SMILESCC(=NN1CCN(C)CC1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C16H19N3O2/c1-11(17-19-9-7-18(2)8-10-19)14-15(20)12-5-3-4-6-13(12)16(14)21/h3-6,20H,7-10H2,1-2H3
InChIKeyLXLNMHOCZYXKCJ-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.78
Rot. Bonds2

About 3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one

3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one (PubChem CID 135505039) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one
PubChem CID135505039
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one
SMILESCC(=NN1CCN(C)CC1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C16H19N3O2/c1-11(17-19-9-7-18(2)8-10-19)14-15(20)12-5-3-4-6-13(12)16(14)21/h3-6,20H,7-10H2,1-2H3
InChIKeyLXLNMHOCZYXKCJ-UHFFFAOYSA-N
XLogP1.78
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.78
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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Related Compounds

CID 135411339
CID 135411339
CID 135417382
CID 135417382
CID 135441997
CID 135441997
CID 135401411
CID 135401411
CID 135411296
CID 135411296
CID 135411338
CID 135411338
CID 135421775
CID 135421775
CID 135476832
CID 135476832
CID 135417379
CID 135417379
CID 135417381
CID 135417381
CID 135411291
CID 135411291
CID 135411329
CID 135411329

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one (CID 135505039) is 3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one is CC(=NN1CCN(C)CC1)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one?
The InChIKey is LXLNMHOCZYXKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11(17-19-9-7-18(2)8-10-19)14-15(20)12-5-3-4-6-13(12)16(14)21/h3-6,20H,7-10H2,1-2H3.
What are the key properties of 3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one?
3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one has a molecular weight of 285.35 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]inden-1-one is sourced from PubChem (CID 135505039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).