2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine

C19H26N4 — CID 170150290

IUPAC2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine
SMILESC=C(C)CC1=C(C)Nc2ccccc2N=C1N1CCN(C)CC1
InChIInChI=1S/C19H26N4/c1-14(2)13-16-15(3)20-17-7-5-6-8-18(17)21-19(16)23-11-9-22(4)10-12-23/h5-8,20H,1,9-13H2,2-4H3
InChIKeyGWXYUCAUFJDVRN-UHFFFAOYSA-N
MW310.45 g/mol
LogP3.63
Rot. Bonds2

About 2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine

2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine (PubChem CID 170150290) has the molecular formula C19H26N4 and a molecular weight of 310.45 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine
PubChem CID170150290
Molecular FormulaC19H26N4
Molecular Weight310.45 g/mol
Exact Mass310.22
IUPAC Name2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine
SMILESC=C(C)CC1=C(C)Nc2ccccc2N=C1N1CCN(C)CC1
InChIInChI=1S/C19H26N4/c1-14(2)13-16-15(3)20-17-7-5-6-8-18(17)21-19(16)23-11-9-22(4)10-12-23/h5-8,20H,1,9-13H2,2-4H3
InChIKeyGWXYUCAUFJDVRN-UHFFFAOYSA-N
XLogP3.63
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide
CID 173063339
4-(4-methylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine
CID 3045973
4-(4-methylpiperazin-1-yl)-1,10-dihydropyrazolo[5,4-b][1,5]benzodiazepine
CID 142650246
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;bis(2,2,2-trifluoroethanol)
CID 139146451
[4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine
CID 162122170
2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
CID 135523896
3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 135686415
2,2-dimethyl-4-[4-(3-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
CID 135523915
9-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
CID 135816409
2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135409492
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-amine;4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carbaldehyde;piperazine-1-carbaldehyde;hydrochloride
CID 160718880
acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 158183603

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine?
The IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine (CID 170150290) is 2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine.
What is the SMILES notation for 2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine?
The canonical SMILES for 2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine is C=C(C)CC1=C(C)Nc2ccccc2N=C1N1CCN(C)CC1.
What is the InChIKey of 2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine?
The InChIKey is GWXYUCAUFJDVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4/c1-14(2)13-16-15(3)20-17-7-5-6-8-18(17)21-19(16)23-11-9-22(4)10-12-23/h5-8,20H,1,9-13H2,2-4H3.
What are the key properties of 2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine?
2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine has a molecular weight of 310.45 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylpiperazin-1-yl)-3-(2-methylprop-2-enyl)-1H-1,5-benzodiazepine is sourced from PubChem (CID 170150290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).