1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane

C18H21N3 — CID 122189565

IUPAC1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane
SMILESC(=C/N1CCCN(c2cccnc2)CC1)\c1ccccc1
InChIInChI=1S/C18H21N3/c1-2-6-17(7-3-1)9-13-20-11-5-12-21(15-14-20)18-8-4-10-19-16-18/h1-4,6-10,13,16H,5,11-12,14-15H2/b13-9+
InChIKeyFNGPCWYJKWVJJO-UKTHLTGXSA-N
MW279.39 g/mol
LogP3.26
Rot. Bonds3

About 1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane

1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane (PubChem CID 122189565) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane
PubChem CID122189565
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane
SMILESC(=C/N1CCCN(c2cccnc2)CC1)\c1ccccc1
InChIInChI=1S/C18H21N3/c1-2-6-17(7-3-1)9-13-20-11-5-12-21(15-14-20)18-8-4-10-19-16-18/h1-4,6-10,13,16H,5,11-12,14-15H2/b13-9+
InChIKeyFNGPCWYJKWVJJO-UKTHLTGXSA-N
XLogP3.26
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane?
The IUPAC name of 1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane (CID 122189565) is 1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane.
What is the SMILES notation for 1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane?
The canonical SMILES for 1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane is C(=C/N1CCCN(c2cccnc2)CC1)\c1ccccc1.
What is the InChIKey of 1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane?
The InChIKey is FNGPCWYJKWVJJO-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-6-17(7-3-1)9-13-20-11-5-12-21(15-14-20)18-8-4-10-19-16-18/h1-4,6-10,13,16H,5,11-12,14-15H2/b13-9+.
What are the key properties of 1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane?
1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane has a molecular weight of 279.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-phenylethenyl]-4-pyridin-3-yl-1,4-diazepane is sourced from PubChem (CID 122189565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).