3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline

C32H33N3O — CID 58293869

IUPAC3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline
SMILESNc1cccc(CN2CCC(Oc3ccc(N4Cc5ccccc5Cc5ccccc54)cc3)CC2)c1
InChIInChI=1S/C32H33N3O/c33-28-10-5-6-24(20-28)22-34-18-16-31(17-19-34)36-30-14-12-29(13-15-30)35-23-27-9-2-1-7-25(27)21-26-8-3-4-11-32(26)35/h1-15,20,31H,16-19,21-23,33H2
InChIKeyTXIFSNZPWAVKTA-UHFFFAOYSA-N
MW475.64 g/mol
LogP6.55
Rot. Bonds5

About 3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline

3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline (PubChem CID 58293869) has the molecular formula C32H33N3O and a molecular weight of 475.64 g/mol. Its IUPAC name is 3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline
PubChem CID58293869
Molecular FormulaC32H33N3O
Molecular Weight475.64 g/mol
Exact Mass475.26
IUPAC Name3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline
SMILESNc1cccc(CN2CCC(Oc3ccc(N4Cc5ccccc5Cc5ccccc54)cc3)CC2)c1
InChIInChI=1S/C32H33N3O/c33-28-10-5-6-24(20-28)22-34-18-16-31(17-19-34)36-30-14-12-29(13-15-30)35-23-27-9-2-1-7-25(27)21-26-8-3-4-11-32(26)35/h1-15,20,31H,16-19,21-23,33H2
InChIKeyTXIFSNZPWAVKTA-UHFFFAOYSA-N
XLogP6.55
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline?
The IUPAC name of 3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline (CID 58293869) is 3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline.
What is the SMILES notation for 3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline?
The canonical SMILES for 3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline is Nc1cccc(CN2CCC(Oc3ccc(N4Cc5ccccc5Cc5ccccc54)cc3)CC2)c1.
What is the InChIKey of 3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline?
The InChIKey is TXIFSNZPWAVKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O/c33-28-10-5-6-24(20-28)22-34-18-16-31(17-19-34)36-30-14-12-29(13-15-30)35-23-27-9-2-1-7-25(27)21-26-8-3-4-11-32(26)35/h1-15,20,31H,16-19,21-23,33H2.
What are the key properties of 3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline?
3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline has a molecular weight of 475.64 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]aniline is sourced from PubChem (CID 58293869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).