1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane

C19H25N3 — CID 122189567

IUPAC1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane
SMILESc1ccc(CCCN2CCCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C19H25N3/c1-2-7-18(8-3-1)9-5-12-21-13-6-14-22(16-15-21)19-10-4-11-20-17-19/h1-4,7-8,10-11,17H,5-6,9,12-16H2
InChIKeyWNGIIBVCLYQVAL-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.23
Rot. Bonds5

About 1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane

1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane (PubChem CID 122189567) has the molecular formula C19H25N3 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane
PubChem CID122189567
Molecular FormulaC19H25N3
Molecular Weight295.43 g/mol
Exact Mass295.20
IUPAC Name1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane
SMILESc1ccc(CCCN2CCCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C19H25N3/c1-2-7-18(8-3-1)9-5-12-21-13-6-14-22(16-15-21)19-10-4-11-20-17-19/h1-4,7-8,10-11,17H,5-6,9,12-16H2
InChIKeyWNGIIBVCLYQVAL-UHFFFAOYSA-N
XLogP3.23
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane?
The IUPAC name of 1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane (CID 122189567) is 1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane.
What is the SMILES notation for 1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane?
The canonical SMILES for 1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane is c1ccc(CCCN2CCCN(c3cccnc3)CC2)cc1.
What is the InChIKey of 1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane?
The InChIKey is WNGIIBVCLYQVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3/c1-2-7-18(8-3-1)9-5-12-21-13-6-14-22(16-15-21)19-10-4-11-20-17-19/h1-4,7-8,10-11,17H,5-6,9,12-16H2.
What are the key properties of 1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane?
1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane has a molecular weight of 295.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-4-pyridin-3-yl-1,4-diazepane is sourced from PubChem (CID 122189567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).