3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine

C20H25N3 — CID 3048897

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine
SMILESCN1CCN(Cc2ccc3c(c2)CCc2ccccc2N3)CC1
InChIInChI=1S/C20H25N3/c1-22-10-12-23(13-11-22)15-16-6-9-20-18(14-16)8-7-17-4-2-3-5-19(17)21-20/h2-6,9,14,21H,7-8,10-13,15H2,1H3
InChIKeyNRPZLWDZENCXJO-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.28
Rot. Bonds2

About 3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine

3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine (PubChem CID 3048897) has the molecular formula C20H25N3 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine
PubChem CID3048897
Molecular FormulaC20H25N3
Molecular Weight307.44 g/mol
Exact Mass307.20
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine
SMILESCN1CCN(Cc2ccc3c(c2)CCc2ccccc2N3)CC1
InChIInChI=1S/C20H25N3/c1-22-10-12-23(13-11-22)15-16-6-9-20-18(14-16)8-7-17-4-2-3-5-19(17)21-20/h2-6,9,14,21H,7-8,10-13,15H2,1H3
InChIKeyNRPZLWDZENCXJO-UHFFFAOYSA-N
XLogP3.28
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine (CID 3048897) is 3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine is CN1CCN(Cc2ccc3c(c2)CCc2ccccc2N3)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine?
The InChIKey is NRPZLWDZENCXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3/c1-22-10-12-23(13-11-22)15-16-6-9-20-18(14-16)8-7-17-4-2-3-5-19(17)21-20/h2-6,9,14,21H,7-8,10-13,15H2,1H3.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine?
3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine has a molecular weight of 307.44 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine is sourced from PubChem (CID 3048897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).