[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone

C22H27ClN2O4 — CID 78777637

IUPAC[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C22H27ClN2O4/c1-15(2)14-29-21-19(23)12-16(13-20(21)28-3)22(27)25-10-8-24(9-11-25)17-4-6-18(26)7-5-17/h4-7,12-13,15,26H,8-11,14H2,1-3H3
InChIKeyLSADLTYANJWUJH-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.05
Rot. Bonds6

About [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone

[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone (PubChem CID 78777637) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
PubChem CID78777637
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C22H27ClN2O4/c1-15(2)14-29-21-19(23)12-16(13-20(21)28-3)22(27)25-10-8-24(9-11-25)17-4-6-18(26)7-5-17/h4-7,12-13,15,26H,8-11,14H2,1-3H3
InChIKeyLSADLTYANJWUJH-UHFFFAOYSA-N
XLogP4.05
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081433
(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 56777543
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199730
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26758161
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401216
[4-(1-aminoethyl)piperidin-1-yl]-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 119518016
1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26959678
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55584592
(3,5-dimethoxy-4-methylphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777604
6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174768
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199641

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone (CID 78777637) is [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc(Cl)c1OCC(C)C.
What is the InChIKey of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The InChIKey is LSADLTYANJWUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-15(2)14-29-21-19(23)12-16(13-20(21)28-3)22(27)25-10-8-24(9-11-25)17-4-6-18(26)7-5-17/h4-7,12-13,15,26H,8-11,14H2,1-3H3.
What are the key properties of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone has a molecular weight of 418.92 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 78777637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).