1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane

C16H20N4 — CID 95811327

IUPAC1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane
SMILESc1ccc(N2CCCN(Cc3ccncc3)CC2)nc1
InChIInChI=1S/C16H20N4/c1-2-7-18-16(4-1)20-11-3-10-19(12-13-20)14-15-5-8-17-9-6-15/h1-2,4-9H,3,10-14H2
InChIKeyWEJXQOYCYYWEFT-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.19
Rot. Bonds3

About 1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane

1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane (PubChem CID 95811327) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane
PubChem CID95811327
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane
SMILESc1ccc(N2CCCN(Cc3ccncc3)CC2)nc1
InChIInChI=1S/C16H20N4/c1-2-7-18-16(4-1)20-11-3-10-19(12-13-20)14-15-5-8-17-9-6-15/h1-2,4-9H,3,10-14H2
InChIKeyWEJXQOYCYYWEFT-UHFFFAOYSA-N
XLogP2.19
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cadmium(2+);tetrakis(1-pyridin-2-yl-4-(pyridin-4-ylmethyl)piperazine);diperchlorate
CID 139076164
1-[(4-iodophenyl)methyl]-4-pyridin-2-ylpiperazine
CID 65477740
1-pyridin-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 763101
1-(1H-imidazol-2-ylmethyl)-4-pyridin-2-yl-1,4-diazepane
CID 95811332
6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 173077858
2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile
CID 136531044
1-(2,3-dihydro-1H-inden-5-ylmethyl)-4-pyridin-2-ylpiperazine
CID 165351505
1-(naphthalen-2-ylmethyl)-4-pyridin-2-ylpiperazine
CID 764826
N-[[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 174676265
1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-pyridin-2-ylpiperazine
CID 3714513
2-phenyl-3-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]quinoxaline
CID 10127621
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane (CID 95811327) is 1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane is c1ccc(N2CCCN(Cc3ccncc3)CC2)nc1.
What is the InChIKey of 1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane?
The InChIKey is WEJXQOYCYYWEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-2-7-18-16(4-1)20-11-3-10-19(12-13-20)14-15-5-8-17-9-6-15/h1-2,4-9H,3,10-14H2.
What are the key properties of 1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane?
1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane has a molecular weight of 268.36 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 95811327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).