(4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone

C29H34ClN2O3+ — CID 3502648

IUPAC(4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone
SMILESCc1cc(C)c(N2CC[NH+](CC(O)COc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)c1
InChIInChI=1S/C29H33ClN2O3/c1-20-16-21(2)28(22(3)17-20)32-14-12-31(13-15-32)18-26(33)19-35-27-10-6-24(7-11-27)29(34)23-4-8-25(30)9-5-23/h4-11,16-17,26,33H,12-15,18-19H2,1-3H3/p+1
InChIKeyGDWCODCVQCZQAA-UHFFFAOYSA-O
MW494.06 g/mol
LogP3.64
Rot. Bonds8

About (4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone

(4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone (PubChem CID 3502648) has the molecular formula C29H34ClN2O3+ and a molecular weight of 494.06 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone
PubChem CID3502648
Molecular FormulaC29H34ClN2O3+
Molecular Weight494.06 g/mol
Exact Mass493.23
IUPAC Name(4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone
SMILESCc1cc(C)c(N2CC[NH+](CC(O)COc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)c1
InChIInChI=1S/C29H33ClN2O3/c1-20-16-21(2)28(22(3)17-20)32-14-12-31(13-15-32)18-26(33)19-35-27-10-6-24(7-11-27)29(34)23-4-8-25(30)9-5-23/h4-11,16-17,26,33H,12-15,18-19H2,1-3H3/p+1
InChIKeyGDWCODCVQCZQAA-UHFFFAOYSA-O
XLogP3.64
TPSA54.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one
CID 2147540
(2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6972730
[4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone
CID 7150272
1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol
CID 19133197
ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
CID 6981409
(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386864
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 6968803
ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate
CID 6975006
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6988839
1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750450

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone (CID 3502648) is (4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone is Cc1cc(C)c(N2CC[NH+](CC(O)COc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)c1.
What is the InChIKey of (4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone?
The InChIKey is GDWCODCVQCZQAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H33ClN2O3/c1-20-16-21(2)28(22(3)17-20)32-14-12-31(13-15-32)18-26(33)19-35-27-10-6-24(7-11-27)29(34)23-4-8-25(30)9-5-23/h4-11,16-17,26,33H,12-15,18-19H2,1-3H3/p+1.
What are the key properties of (4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone?
(4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone has a molecular weight of 494.06 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone is sourced from PubChem (CID 3502648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).