1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane

C18H23N3 — CID 122189566

IUPAC1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane
SMILESc1ccc(CCN2CCCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C18H23N3/c1-2-6-17(7-3-1)9-13-20-11-5-12-21(15-14-20)18-8-4-10-19-16-18/h1-4,6-8,10,16H,5,9,11-15H2
InChIKeyQVPDKBPMFZEUOG-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.84
Rot. Bonds4

About 1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane

1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane (PubChem CID 122189566) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane
PubChem CID122189566
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane
SMILESc1ccc(CCN2CCCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C18H23N3/c1-2-6-17(7-3-1)9-13-20-11-5-12-21(15-14-20)18-8-4-10-19-16-18/h1-4,6-8,10,16H,5,9,11-15H2
InChIKeyQVPDKBPMFZEUOG-UHFFFAOYSA-N
XLogP2.84
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 89594
Triprolidine
CID 5282443
(+-)-Dimethindene
CID 21855
3-(1-Methylpyrrolidin-2-yl)pyridine
CID 942
Pheniramine
CID 4761
5,5'-Dimethyl-2,2'-bipyridyl
CID 15664
Myosmine
CID 442649
Azatadine
CID 19861
Triprolidine Hydrochloride Anhydrous
CID 5702129
Anabaseine
CID 18985
4-Phenylpyridine
CID 13651
2-(3-Phenylpropyl)Pyridine
CID 459494

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane?
The IUPAC name of 1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane (CID 122189566) is 1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane.
What is the SMILES notation for 1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane?
The canonical SMILES for 1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane is c1ccc(CCN2CCCN(c3cccnc3)CC2)cc1.
What is the InChIKey of 1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane?
The InChIKey is QVPDKBPMFZEUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-2-6-17(7-3-1)9-13-20-11-5-12-21(15-14-20)18-8-4-10-19-16-18/h1-4,6-8,10,16H,5,9,11-15H2.
What are the key properties of 1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane?
1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane has a molecular weight of 281.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-4-pyridin-3-yl-1,4-diazepane is sourced from PubChem (CID 122189566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).