2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile

C22H22N4 — CID 54487791

IUPAC2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile
SMILESCc1ccc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1C2=CC#N
InChIInChI=1S/C22H22N4/c1-16-7-8-19-18(9-10-23)17-5-3-4-6-20(17)22(24-21(19)15-16)26-13-11-25(2)12-14-26/h3-9,15H,11-14H2,1-2H3
InChIKeyXTONXKMKJURXTD-UHFFFAOYSA-N
MW342.45 g/mol
LogP3.59
Rot. Bonds

About 2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile

2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile (PubChem CID 54487791) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile.

Molecular Properties

Compound Name2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile
PubChem CID54487791
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile
SMILESCc1ccc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1C2=CC#N
InChIInChI=1S/C22H22N4/c1-16-7-8-19-18(9-10-23)17-5-3-4-6-20(17)22(24-21(19)15-16)26-13-11-25(2)12-14-26/h3-9,15H,11-14H2,1-2H3
InChIKeyXTONXKMKJURXTD-UHFFFAOYSA-N
XLogP3.59
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile?
The IUPAC name of 2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile (CID 54487791) is 2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile.
What is the SMILES notation for 2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile?
The canonical SMILES for 2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile is Cc1ccc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1C2=CC#N.
What is the InChIKey of 2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile?
The InChIKey is XTONXKMKJURXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4/c1-16-7-8-19-18(9-10-23)17-5-3-4-6-20(17)22(24-21(19)15-16)26-13-11-25(2)12-14-26/h3-9,15H,11-14H2,1-2H3.
What are the key properties of 2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile?
2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile has a molecular weight of 342.45 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile is sourced from PubChem (CID 54487791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).