(3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C25H32Cl2N2O3 — CID 18848584

IUPAC(3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCCCCCCOc1c(Cl)cc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl
InChIInChI=1S/C25H32Cl2N2O3/c1-3-4-5-6-9-16-32-24-20(26)17-19(18-21(24)27)25(30)29-14-12-28(13-15-29)22-10-7-8-11-23(22)31-2/h7-8,10-11,17-18H,3-6,9,12-16H2,1-2H3
InChIKeyREHFANYKLREKQR-UHFFFAOYSA-N
MW479.45 g/mol
LogP6.31
Rot. Bonds10

About (3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

(3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 18848584) has the molecular formula C25H32Cl2N2O3 and a molecular weight of 479.45 g/mol. Its IUPAC name is (3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID18848584
Molecular FormulaC25H32Cl2N2O3
Molecular Weight479.45 g/mol
Exact Mass478.18
IUPAC Name(3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCCCCCCOc1c(Cl)cc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl
InChIInChI=1S/C25H32Cl2N2O3/c1-3-4-5-6-9-16-32-24-20(26)17-19(18-21(24)27)25(30)29-14-12-28(13-15-29)22-10-7-8-11-23(22)31-2/h7-8,10-11,17-18H,3-6,9,12-16H2,1-2H3
InChIKeyREHFANYKLREKQR-UHFFFAOYSA-N
XLogP6.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dichloro-4-methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9034132
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
(4-butoxy-3-ethoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 112759903
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 55342942
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 9154837
(4-butoxy-3-methoxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 112766369
(4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4824145
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 26660199
(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride
CID 119376097
4-(2-methoxyphenyl)-N-pentylpiperazine-1-carboxamide
CID 41353621
[5-(4-butoxyphenyl)-2-methylphenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 130280545

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 18848584) is (3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is CCCCCCCOc1c(Cl)cc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl.
What is the InChIKey of (3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is REHFANYKLREKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O3/c1-3-4-5-6-9-16-32-24-20(26)17-19(18-21(24)27)25(30)29-14-12-28(13-15-29)22-10-7-8-11-23(22)31-2/h7-8,10-11,17-18H,3-6,9,12-16H2,1-2H3.
What are the key properties of (3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
(3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 479.45 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 18848584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).