3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane

C20H24ClN3O — CID 173088205

IUPAC3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane
SMILESClc1cccc(Oc2ccc(C3CN(C4CCC4)CCCN3)nc2)c1
InChIInChI=1S/C20H24ClN3O/c21-15-4-1-7-17(12-15)25-18-8-9-19(23-13-18)20-14-24(11-3-10-22-20)16-5-2-6-16/h1,4,7-9,12-13,16,20,22H,2-3,5-6,10-11,14H2
InChIKeyZPSNSRONLZGTDZ-UHFFFAOYSA-N
MW357.89 g/mol
LogP4.42
Rot. Bonds4

About 3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane

3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane (PubChem CID 173088205) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is 3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane.

Molecular Properties

Compound Name3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane
PubChem CID173088205
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane
SMILESClc1cccc(Oc2ccc(C3CN(C4CCC4)CCCN3)nc2)c1
InChIInChI=1S/C20H24ClN3O/c21-15-4-1-7-17(12-15)25-18-8-9-19(23-13-18)20-14-24(11-3-10-22-20)16-5-2-6-16/h1,4,7-9,12-13,16,20,22H,2-3,5-6,10-11,14H2
InChIKeyZPSNSRONLZGTDZ-UHFFFAOYSA-N
XLogP4.42
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane
CID 173123664
2-(3-chlorophenyl)-5-pyrrolidin-2-ylpyrazine
CID 155988895
1-[5-(3-chlorophenoxy)pyrimidin-2-yl]piperidin-4-amine
CID 117224499
[5-(3-chlorophenoxy)-2-pyridinyl]-[(3S)-3-ethoxypyrrolidin-1-yl]methanone
CID 136586890
6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 133406496
(1S)-1-[5-(3-chlorophenoxy)-2-pyridinyl]ethanamine
CID 83127697
2-pyrrolidin-2-yl-5-[3-(trifluoromethyl)phenoxy]pyrimidine
CID 117231493
1-[[(1S,2R)-2-[(3-chlorophenoxy)methyl]cyclobutyl]methyl]pyrrolidine
CID 141428111
5-chloro-2-(3-chlorophenoxy)pyrimidine
CID 13336560
5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid
CID 10246518
2-(3-chlorophenyl)-3-(1-cyclopentylpiperidin-3-yl)pyrazine
CID 110254777
2-(2,4-dichlorophenyl)-5-pyrrolidin-2-ylpyrazine
CID 175660871

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane?
The IUPAC name of 3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane (CID 173088205) is 3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane.
What is the SMILES notation for 3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane?
The canonical SMILES for 3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane is Clc1cccc(Oc2ccc(C3CN(C4CCC4)CCCN3)nc2)c1.
What is the InChIKey of 3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane?
The InChIKey is ZPSNSRONLZGTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O/c21-15-4-1-7-17(12-15)25-18-8-9-19(23-13-18)20-14-24(11-3-10-22-20)16-5-2-6-16/h1,4,7-9,12-13,16,20,22H,2-3,5-6,10-11,14H2.
What are the key properties of 3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane?
3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane has a molecular weight of 357.89 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenoxy)-2-pyridinyl]-1-cyclobutyl-1,4-diazepane is sourced from PubChem (CID 173088205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).