(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C24H31ClN2O3 — CID 9154837

IUPAC(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OCC
InChIInChI=1S/C24H31ClN2O3/c1-5-14-30-23-20(25)15-19(16-22(23)29-6-2)24(28)27-12-10-26(11-13-27)21-9-7-8-17(3)18(21)4/h7-9,15-16H,5-6,10-14H2,1-4H3
InChIKeyVDDVRFNRMRKLQC-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.11
Rot. Bonds7

About (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 9154837) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID9154837
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OCC
InChIInChI=1S/C24H31ClN2O3/c1-5-14-30-23-20(25)15-19(16-22(23)29-6-2)24(28)27-12-10-26(11-13-27)21-9-7-8-17(3)18(21)4/h7-9,15-16H,5-6,10-14H2,1-4H3
InChIKeyVDDVRFNRMRKLQC-UHFFFAOYSA-N
XLogP5.11
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 55342942
[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33141139
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725
2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440122
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
1-(3-chloro-4-ethoxyphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 175667113
(5,6-dichloro-3-pyridinyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102498
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559152
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645244
(3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 18848584

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 9154837) is (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is CCCOc1c(Cl)cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OCC.
What is the InChIKey of (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is VDDVRFNRMRKLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-5-14-30-23-20(25)15-19(16-22(23)29-6-2)24(28)27-12-10-26(11-13-27)21-9-7-8-17(3)18(21)4/h7-9,15-16H,5-6,10-14H2,1-4H3.
What are the key properties of (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 430.98 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9154837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).