3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile

C26H24N4O — CID 3604845

IUPAC3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile
SMILESCN1CCN(C=NC2=C(C#N)C(c3ccccc3)c3c(ccc4ccccc34)O2)CC1
InChIInChI=1S/C26H24N4O/c1-29-13-15-30(16-14-29)18-28-26-22(17-27)24(20-8-3-2-4-9-20)25-21-10-6-5-7-19(21)11-12-23(25)31-26/h2-12,18,24H,13-16H2,1H3
InChIKeyGAUVSDWQSYTVIB-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.37
Rot. Bonds3

About 3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile

3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 3604845) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile
PubChem CID3604845
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile
SMILESCN1CCN(C=NC2=C(C#N)C(c3ccccc3)c3c(ccc4ccccc34)O2)CC1
InChIInChI=1S/C26H24N4O/c1-29-13-15-30(16-14-29)18-28-26-22(17-27)24(20-8-3-2-4-9-20)25-21-10-6-5-7-19(21)11-12-23(25)31-26/h2-12,18,24H,13-16H2,1H3
InChIKeyGAUVSDWQSYTVIB-UHFFFAOYSA-N
XLogP4.37
TPSA51.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile (CID 3604845) is 3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile is CN1CCN(C=NC2=C(C#N)C(c3ccccc3)c3c(ccc4ccccc34)O2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is GAUVSDWQSYTVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O/c1-29-13-15-30(16-14-29)18-28-26-22(17-27)24(20-8-3-2-4-9-20)25-21-10-6-5-7-19(21)11-12-23(25)31-26/h2-12,18,24H,13-16H2,1H3.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile?
3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 408.51 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 3604845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).