2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride

C25H37Cl3N2O2 — CID 45265265

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCN1CCN(c4cccc(Cl)c4)CC1)(C3)C2.Cl.Cl
InChIInChI=1S/C25H35ClN2O2.2ClH/c1-24-13-19-11-20(14-24)16-25(15-19,18-24)17-23(29)30-10-9-27-5-7-28(8-6-27)22-4-2-3-21(26)12-22;;/h2-4,12,19-20H,5-11,13-18H2,1H3;2*1H/t19-,20+,24?,25?;;
InChIKeyVDPSVZGSCLAOCL-HJDLOIHHSA-N
MW503.94 g/mol
LogP5.85
Rot. Bonds6

About 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride

2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride (PubChem CID 45265265) has the molecular formula C25H37Cl3N2O2 and a molecular weight of 503.94 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
PubChem CID45265265
Molecular FormulaC25H37Cl3N2O2
Molecular Weight503.94 g/mol
Exact Mass502.19
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCN1CCN(c4cccc(Cl)c4)CC1)(C3)C2.Cl.Cl
InChIInChI=1S/C25H35ClN2O2.2ClH/c1-24-13-19-11-20(14-24)16-25(15-19,18-24)17-23(29)30-10-9-27-5-7-28(8-6-27)22-4-2-3-21(26)12-22;;/h2-4,12,19-20H,5-11,13-18H2,1H3;2*1H/t19-,20+,24?,25?;;
InChIKeyVDPSVZGSCLAOCL-HJDLOIHHSA-N
XLogP5.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.94
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride with MolForge

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Related Compounds

Lobuprofen hydrochloride
CID 175780
Lobuprofen
CID 175781
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
CID 45262413
3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
CID 45265576
3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
CID 45265592
[(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 70688371
methyl (1S,4aR,5S,8aR)-5-[(3S)-5-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 70692563
1-[(Adamantan-1-yl)methoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol hydrochloride
CID 18593206
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid 3-[4-(3-chlorophenyl)-1-piperazinyl]propyl ester
CID 10621874
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
CID 10624007
3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
CID 10646976
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
CID 10812571

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride (CID 45265265) is 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride is CC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCN1CCN(c4cccc(Cl)c4)CC1)(C3)C2.Cl.Cl.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride?
The InChIKey is VDPSVZGSCLAOCL-HJDLOIHHSA-N. The full InChI is InChI=1S/C25H35ClN2O2.2ClH/c1-24-13-19-11-20(14-24)16-25(15-19,18-24)17-23(29)30-10-9-27-5-7-28(8-6-27)22-4-2-3-21(26)12-22;;/h2-4,12,19-20H,5-11,13-18H2,1H3;2*1H/t19-,20+,24?,25?;;.
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride?
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride has a molecular weight of 503.94 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride is sourced from PubChem (CID 45265265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).