11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine

C23H29N3 — CID 110175014

IUPAC11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine
SMILESCN1CCCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C23H29N3/c1-24-14-6-15-25(19-18-24)16-7-17-26-22-10-4-2-8-20(22)12-13-21-9-3-5-11-23(21)26/h2-5,8-13H,6-7,14-19H2,1H3
InChIKeyKIIOXCKOZVSPSZ-UHFFFAOYSA-N
MW347.51 g/mol
LogP4.34
Rot. Bonds4

About 11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine

11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine (PubChem CID 110175014) has the molecular formula C23H29N3 and a molecular weight of 347.51 g/mol. Its IUPAC name is 11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine
PubChem CID110175014
Molecular FormulaC23H29N3
Molecular Weight347.51 g/mol
Exact Mass347.24
IUPAC Name11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine
SMILESCN1CCCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C23H29N3/c1-24-14-6-15-25(19-18-24)16-7-17-26-22-10-4-2-8-20(22)12-13-21-9-3-5-11-23(21)26/h2-5,8-13H,6-7,14-19H2,1H3
InChIKeyKIIOXCKOZVSPSZ-UHFFFAOYSA-N
XLogP4.34
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
CID 25111222
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol
CID 9417
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride
CID 22313116
4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate
CID 110175078
10-[3-(4-methylpiperazin-1-yl)propyl]phenoxazine
CID 59372977
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
CID 174711230
11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine
CID 10131774
4-benzo[b][1]benzazepin-11-ylbutan-1-ol
CID 10869189
10-[3-(4-methylpiperazin-1-yl)propyl]phenoxazin-3-amine
CID 70121624
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane
CID 170863358

Frequently Asked Questions

What is the IUPAC name of 11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine?
The IUPAC name of 11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine (CID 110175014) is 11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine.
What is the SMILES notation for 11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine?
The canonical SMILES for 11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine is CN1CCCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1.
What is the InChIKey of 11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine?
The InChIKey is KIIOXCKOZVSPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3/c1-24-14-6-15-25(19-18-24)16-7-17-26-22-10-4-2-8-20(22)12-13-21-9-3-5-11-23(21)26/h2-5,8-13H,6-7,14-19H2,1H3.
What are the key properties of 11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine?
11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine has a molecular weight of 347.51 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine is sourced from PubChem (CID 110175014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).