1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane

C18H24N4 — CID 70713672

IUPAC1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane
SMILESc1ccc(CCCN2CCCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C18H24N4/c1-2-6-17(7-3-1)8-4-11-21-12-5-13-22(15-14-21)18-16-19-9-10-20-18/h1-3,6-7,9-10,16H,4-5,8,11-15H2
InChIKeyZBXCVJOFDDKHGG-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.62
Rot. Bonds5

About 1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane

1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane (PubChem CID 70713672) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane
PubChem CID70713672
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane
SMILESc1ccc(CCCN2CCCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C18H24N4/c1-2-6-17(7-3-1)8-4-11-21-12-5-13-22(15-14-21)18-16-19-9-10-20-18/h1-3,6-7,9-10,16H,4-5,8,11-15H2
InChIKeyZBXCVJOFDDKHGG-UHFFFAOYSA-N
XLogP2.62
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanol
CID 63309595
2-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]pyrazine
CID 110186182
3-[4-(3-phenylpropyl)piperazin-1-yl]pyridazine
CID 15124613
1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane
CID 171906407
3-(3-pyrrolidin-1-ylpropyl)pyridine
CID 70096862
4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane
CID 135111107
1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane
CID 56917910
3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine
CID 77085611
5-phenyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
CID 18167942
[6-[4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
CID 67739145
3-piperidin-1-yl-6-(4-pyrazin-2-ylpiperazin-1-yl)pyridazine
CID 171700804
(5S,6S)-1-(2-phenylethyl)-8-pyrazin-2-yl-1,8-diazaspiro[4.5]decan-6-ol
CID 110155607

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane?
The IUPAC name of 1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane (CID 70713672) is 1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane?
The canonical SMILES for 1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane is c1ccc(CCCN2CCCN(c3cnccn3)CC2)cc1.
What is the InChIKey of 1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane?
The InChIKey is ZBXCVJOFDDKHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4/c1-2-6-17(7-3-1)8-4-11-21-12-5-13-22(15-14-21)18-16-19-9-10-20-18/h1-3,6-7,9-10,16H,4-5,8,11-15H2.
What are the key properties of 1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane?
1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane has a molecular weight of 296.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane is sourced from PubChem (CID 70713672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).