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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Related Compounds

(2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile
CID 13101164
2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile
CID 57126010
9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
CID 135816409
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide
CID 173063339
2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine
CID 18315391
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
CID 138399673
but-2-enedioic acid;8-methyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine
CID 70600715
3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine
CID 45376464
2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile
CID 54459994
CID 159628919
CID 159628919
4-(4-methylpiperazin-1-yl)-1,10-dihydropyrazolo[5,4-b][1,5]benzodiazepine
CID 142650246
3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 135686415

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).