[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

C22H27ClN4O — CID 109174449

IUPAC[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccnc(N2CCCCCC2)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H27ClN4O/c23-19-6-5-7-20(17-19)25-12-14-27(15-13-25)22(28)18-8-9-24-21(16-18)26-10-3-1-2-4-11-26/h5-9,16-17H,1-4,10-15H2
InChIKeyXDTAPQQUSKLYNA-UHFFFAOYSA-N
MW398.94 g/mol
LogP4.08
Rot. Bonds3

About [2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 109174449) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is [2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
PubChem CID109174449
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccnc(N2CCCCCC2)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H27ClN4O/c23-19-6-5-7-20(17-19)25-12-14-27(15-13-25)22(28)18-8-9-24-21(16-18)26-10-3-1-2-4-11-26/h5-9,16-17H,1-4,10-15H2
InChIKeyXDTAPQQUSKLYNA-UHFFFAOYSA-N
XLogP4.08
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[2-(4-methylpiperidin-1-yl)-4-pyridinyl]methanone
CID 109166494
[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]-piperidin-1-ylmethanone
CID 109166154
[2-(azepan-1-yl)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174556
[2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109173653
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
[5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109286464
[4-(3-chlorophenyl)piperazin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 109111774
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one
CID 53185924
azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone
CID 109124006
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 96588883
(4-benzylpiperazin-1-yl)-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 84574439
1-(3-chlorophenyl)azonane
CID 145391535

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 109174449) is [2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is O=C(c1ccnc(N2CCCCCC2)c1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is XDTAPQQUSKLYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c23-19-6-5-7-20(17-19)25-12-14-27(15-13-25)22(28)18-8-9-24-21(16-18)26-10-3-1-2-4-11-26/h5-9,16-17H,1-4,10-15H2.
What are the key properties of [2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 398.94 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 109174449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).