[4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C21H24ClN3O2 — CID 91959217

IUPAC[4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(N1CCN(c2ccccn2)CC1)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C21H24ClN3O2/c22-18-6-4-17(5-7-18)21(8-15-27-16-9-21)20(26)25-13-11-24(12-14-25)19-3-1-2-10-23-19/h1-7,10H,8-9,11-16H2
InChIKeyBWQSPTJRMRYPKN-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.13
Rot. Bonds3

About [4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 91959217) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is [4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID91959217
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name[4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(N1CCN(c2ccccn2)CC1)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C21H24ClN3O2/c22-18-6-4-17(5-7-18)21(8-15-27-16-9-21)20(26)25-13-11-24(12-14-25)19-3-1-2-10-23-19/h1-7,10H,8-9,11-16H2
InChIKeyBWQSPTJRMRYPKN-UHFFFAOYSA-N
XLogP3.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Chlorophenyl)-[4-(2-pyridinyl)-1-piperazinyl]methanone
CID 870371
(3-Chlorophenyl)[4-(pyridin-2-yl)piperazin-1-yl]methanone
CID 870370
Ethyl 4-(4-chlorobenzyl)-1-(3-pyridin-4-ylpropanoyl)piperidine-4-carboxylate
CID 16190892
Methyl 1-(4-chlorophenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylate
CID 44420964
2-(4-Chlorophenyl)-2-pyridin-3-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 76321101
[1-(4-Chlorophenyl)cyclopropyl]-[4-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-pyridinyl]piperazin-1-yl]methanone
CID 91800600
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyridin-2-ylpiperidin-3-yl]acetic acid
CID 118712500
1-[(2-Chlorophenyl)acetyl]-4-(2-pyridinyl)piperazine
CID 1247596
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetic acid
CID 56591287
Ethyl 4-(4-chlorobenzyl)-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylate
CID 16190628
(4-Chlorophenyl)-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 46912161
(4-Chlorophenyl)-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 46912163

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 91959217) is [4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(N1CCN(c2ccccn2)CC1)C1(c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of [4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BWQSPTJRMRYPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c22-18-6-4-17(5-7-18)21(8-15-27-16-9-21)20(26)25-13-11-24(12-14-25)19-3-1-2-10-23-19/h1-7,10H,8-9,11-16H2.
What are the key properties of [4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 385.90 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 91959217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).