1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde

C26H25ClN2O3 — CID 174546595

IUPAC1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde
SMILESO=CC1C(c2ccccc2)N(C(=O)COc2ccc(Cl)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C26H25ClN2O3/c27-22-11-13-23(14-12-22)32-19-25(31)29-16-15-28(17-20-7-3-1-4-8-20)24(18-30)26(29)21-9-5-2-6-10-21/h1-14,18,24,26H,15-17,19H2
InChIKeyJKDTWEHUFVHNBD-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.37
Rot. Bonds7

About 1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde

1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde (PubChem CID 174546595) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde
PubChem CID174546595
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Name1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde
SMILESO=CC1C(c2ccccc2)N(C(=O)COc2ccc(Cl)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C26H25ClN2O3/c27-22-11-13-23(14-12-22)32-19-25(31)29-16-15-28(17-20-7-3-1-4-8-20)24(18-30)26(29)21-9-5-2-6-10-21/h1-14,18,24,26H,15-17,19H2
InChIKeyJKDTWEHUFVHNBD-UHFFFAOYSA-N
XLogP4.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-1-(4-cyclopropyl-2-phenylpiperazin-1-yl)ethanone
CID 90566753
1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde
CID 82023446
2-[4-(1,3-dibenzylimidazolidin-2-yl)phenoxy]-1-morpholin-4-ylethanone
CID 2892548
2-(4-chlorophenoxy)-1-(2-methyl-5-phenyl-1,3-oxazolidin-3-yl)ethanone
CID 110740545
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154693
(3R)-4-[2-(4-chlorophenoxy)acetyl]morpholine-3-carboxylic acid
CID 124513443
1-[2-(4-chlorophenoxy)acetyl]-5-phenylpyrrolidin-2-one
CID 2842960
(5R)-1-[2-(4-chlorophenoxy)acetyl]-5-phenylpyrrolidin-2-one
CID 779420
1-benzyl-3-[(4-chlorophenyl)methyl]-2-phenylimidazolidine
CID 101217631
1-[2-(4-chlorophenoxy)acetyl]azepane-2-carboxylic acid
CID 64559752
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 97417120

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde?
The IUPAC name of 1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde (CID 174546595) is 1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde.
What is the SMILES notation for 1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde?
The canonical SMILES for 1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde is O=CC1C(c2ccccc2)N(C(=O)COc2ccc(Cl)cc2)CCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde?
The InChIKey is JKDTWEHUFVHNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c27-22-11-13-23(14-12-22)32-19-25(31)29-16-15-28(17-20-7-3-1-4-8-20)24(18-30)26(29)21-9-5-2-6-10-21/h1-14,18,24,26H,15-17,19H2.
What are the key properties of 1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde?
1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde has a molecular weight of 448.95 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(4-chlorophenoxy)acetyl]-3-phenylpiperazine-2-carbaldehyde is sourced from PubChem (CID 174546595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).