[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone

C22H25ClN2O3 — CID 55588569

IUPAC[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)cc1
InChIInChI=1S/C22H25ClN2O3/c1-3-14-28-20-7-4-17(5-8-20)22(26)25-12-10-24(11-13-25)16-18-15-19(23)6-9-21(18)27-2/h3-9,15H,1,10-14,16H2,2H3
InChIKeyWEKNICRBCRTATB-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.87
Rot. Bonds7

About [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone

[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone (PubChem CID 55588569) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
PubChem CID55588569
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)cc1
InChIInChI=1S/C22H25ClN2O3/c1-3-14-28-20-7-4-17(5-8-20)22(26)25-12-10-24(11-13-25)16-18-15-19(23)6-9-21(18)27-2/h3-9,15H,1,10-14,16H2,2H3
InChIKeyWEKNICRBCRTATB-UHFFFAOYSA-N
XLogP3.87
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 55609464
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294863
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone
CID 55761314
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 55774759
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone
CID 112841278
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
(4-methylpiperazin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 2995586
(4-methoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 704389
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754
N-[3-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]propanamide
CID 55830115

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
The IUPAC name of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone (CID 55588569) is [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone is C=CCOc1ccc(C(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)cc1.
What is the InChIKey of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
The InChIKey is WEKNICRBCRTATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-3-14-28-20-7-4-17(5-8-20)22(26)25-12-10-24(11-13-25)16-18-15-19(23)6-9-21(18)27-2/h3-9,15H,1,10-14,16H2,2H3.
What are the key properties of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone has a molecular weight of 400.91 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 55588569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).