2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole

C25H36ClN3O2 — CID 170359044

IUPAC2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole
SMILESCCOCCN1CCN(C2CCC(c3ncc(C)o3)CC2)C(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H36ClN3O2/c1-3-30-15-14-28-12-13-29(24(18-28)16-20-4-8-22(26)9-5-20)23-10-6-21(7-11-23)25-27-17-19(2)31-25/h4-5,8-9,17,21,23-24H,3,6-7,10-16,18H2,1-2H3
InChIKeyNZDFBPFDAXJZFS-UHFFFAOYSA-N
MW446.04 g/mol
LogP4.93
Rot. Bonds8

About 2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole

2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole (PubChem CID 170359044) has the molecular formula C25H36ClN3O2 and a molecular weight of 446.04 g/mol. Its IUPAC name is 2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole
PubChem CID170359044
Molecular FormulaC25H36ClN3O2
Molecular Weight446.04 g/mol
Exact Mass445.25
IUPAC Name2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole
SMILESCCOCCN1CCN(C2CCC(c3ncc(C)o3)CC2)C(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H36ClN3O2/c1-3-30-15-14-28-12-13-29(24(18-28)16-20-4-8-22(26)9-5-20)23-10-6-21(7-11-23)25-27-17-19(2)31-25/h4-5,8-9,17,21,23-24H,3,6-7,10-16,18H2,1-2H3
InChIKeyNZDFBPFDAXJZFS-UHFFFAOYSA-N
XLogP4.93
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.04
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 169321023
(5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]morpholine
CID 170358023
5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
CID 170358829
5-[(4-chlorophenyl)methyl]-N-methyl-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]morpholine-2-carboxamide
CID 170354834
3-[(4-chlorophenyl)methyl]-1-(2-ethoxyethyl)piperazine
CID 155577127
(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1-(1-pyridin-2-ylpiperidin-4-yl)piperazine
CID 168679011
5-[1-[2-(4-chlorophenoxy)ethyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 60525893
5-methyl-2-(4-methylcyclohexyl)-1,3-oxazole
CID 123661199
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(5-methyl-1H-pyrazol-3-yl)morpholine;hydrochloride
CID 170308634
5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 157061141
5-[4-[(2R)-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]cyclohexyl]-1H-1,2,4-triazol-3-amine
CID 126668155
2-ethoxy-1-[(3R)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 125009758

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole (CID 170359044) is 2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole is CCOCCN1CCN(C2CCC(c3ncc(C)o3)CC2)C(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole?
The InChIKey is NZDFBPFDAXJZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O2/c1-3-30-15-14-28-12-13-29(24(18-28)16-20-4-8-22(26)9-5-20)23-10-6-21(7-11-23)25-27-17-19(2)31-25/h4-5,8-9,17,21,23-24H,3,6-7,10-16,18H2,1-2H3.
What are the key properties of 2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole?
2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole has a molecular weight of 446.04 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 170359044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).