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

C25H35ClN2O2 — CID 10812571

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCN1CCN(c4cccc(Cl)c4)CC1)(C3)C2
InChIInChI=1S/C25H35ClN2O2/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/t19-,20+,24?,25?
InChIKeyYDYVUKCODUWJGT-KVEMZPMDSA-N
MW431.02 g/mol
LogP5.00
Rot. Bonds6

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

2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate (PubChem CID 10812571) has the molecular formula C25H35ClN2O2 and a molecular weight of 431.02 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
PubChem CID10812571
Molecular FormulaC25H35ClN2O2
Molecular Weight431.02 g/mol
Exact Mass430.24
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate
SMILESCC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCN1CCN(c4cccc(Cl)c4)CC1)(C3)C2
InChIInChI=1S/C25H35ClN2O2/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/t19-,20+,24?,25?
InChIKeyYDYVUKCODUWJGT-KVEMZPMDSA-N
XLogP5.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.02
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate (CID 10812571) is 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate is CC12C[C@H]3C[C@@H](C1)CC(CC(=O)OCCN1CCN(c4cccc(Cl)c4)CC1)(C3)C2.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate?
The InChIKey is YDYVUKCODUWJGT-KVEMZPMDSA-N. The full InChI is InChI=1S/C25H35ClN2O2/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/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?
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate has a molecular weight of 431.02 g/mol, XLogP of 5.00, 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 is sourced from PubChem (CID 10812571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).