(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol

C23H39ClN2O2+2 — CID 7179147

IUPAC(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@@H]1C[C@H](OC[C@H](O)C[NH+]2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC(C)(C)C1
InChIInChI=1S/C23H37ClN2O2/c1-18-12-22(14-23(2,3)13-18)28-17-21(27)16-26-10-8-25(9-11-26)15-19-4-6-20(24)7-5-19/h4-7,18,21-22,27H,8-17H2,1-3H3/p+2/t18-,21-,22+/m1/s1
InChIKeyXXQPFLGJWKRVOP-QIJUGHKUSA-P
MW411.03 g/mol
LogP1.22
Rot. Bonds7

About (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol

(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (PubChem CID 7179147) has the molecular formula C23H39ClN2O2+2 and a molecular weight of 411.03 g/mol. Its IUPAC name is (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
PubChem CID7179147
Molecular FormulaC23H39ClN2O2+2
Molecular Weight411.03 g/mol
Exact Mass410.27
IUPAC Name(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@@H]1C[C@H](OC[C@H](O)C[NH+]2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC(C)(C)C1
InChIInChI=1S/C23H37ClN2O2/c1-18-12-22(14-23(2,3)13-18)28-17-21(27)16-26-10-8-25(9-11-26)15-19-4-6-20(24)7-5-19/h4-7,18,21-22,27H,8-17H2,1-3H3/p+2/t18-,21-,22+/m1/s1
InChIKeyXXQPFLGJWKRVOP-QIJUGHKUSA-P
XLogP1.22
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.03
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol 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

(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493647
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 7087426
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 7179136
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 6959938
(2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7111348
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493726
(2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 2473363
1-amino-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2770887
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7125783
1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2892075
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol
CID 9498873
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 2247545

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The IUPAC name of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (CID 7179147) is (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The canonical SMILES for (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is C[C@@H]1C[C@H](OC[C@H](O)C[NH+]2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC(C)(C)C1.
What is the InChIKey of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The InChIKey is XXQPFLGJWKRVOP-QIJUGHKUSA-P. The full InChI is InChI=1S/C23H37ClN2O2/c1-18-12-22(14-23(2,3)13-18)28-17-21(27)16-26-10-8-25(9-11-26)15-19-4-6-20(24)7-5-19/h4-7,18,21-22,27H,8-17H2,1-3H3/p+2/t18-,21-,22+/m1/s1.
What are the key properties of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol has a molecular weight of 411.03 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 7179147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).