4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine

C31H32N4O — CID 44816518

IUPAC4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine
SMILESNc1cc(CN2CCC(Oc3ccc(N4Cc5ccccc5Cc5ccccc54)cc3)CC2)ccn1
InChIInChI=1S/C31H32N4O/c32-31-19-23(13-16-33-31)21-34-17-14-29(15-18-34)36-28-11-9-27(10-12-28)35-22-26-7-2-1-5-24(26)20-25-6-3-4-8-30(25)35/h1-13,16,19,29H,14-15,17-18,20-22H2,(H2,32,33)
InChIKeyFORKXAHGUNYYGN-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.95
Rot. Bonds5

About 4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine

4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine (PubChem CID 44816518) has the molecular formula C31H32N4O and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine
PubChem CID44816518
Molecular FormulaC31H32N4O
Molecular Weight476.62 g/mol
Exact Mass476.26
IUPAC Name4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine
SMILESNc1cc(CN2CCC(Oc3ccc(N4Cc5ccccc5Cc5ccccc54)cc3)CC2)ccn1
InChIInChI=1S/C31H32N4O/c32-31-19-23(13-16-33-31)21-34-17-14-29(15-18-34)36-28-11-9-27(10-12-28)35-22-26-7-2-1-5-24(26)20-25-6-3-4-8-30(25)35/h1-13,16,19,29H,14-15,17-18,20-22H2,(H2,32,33)
InChIKeyFORKXAHGUNYYGN-UHFFFAOYSA-N
XLogP5.95
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine?
The IUPAC name of 4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine (CID 44816518) is 4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine?
The canonical SMILES for 4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine is Nc1cc(CN2CCC(Oc3ccc(N4Cc5ccccc5Cc5ccccc54)cc3)CC2)ccn1.
What is the InChIKey of 4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine?
The InChIKey is FORKXAHGUNYYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O/c32-31-19-23(13-16-33-31)21-34-17-14-29(15-18-34)36-28-11-9-27(10-12-28)35-22-26-7-2-1-5-24(26)20-25-6-3-4-8-30(25)35/h1-13,16,19,29H,14-15,17-18,20-22H2,(H2,32,33).
What are the key properties of 4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine?
4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine has a molecular weight of 476.62 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)phenoxy]piperidin-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 44816518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).