3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate

C24H33ClN2O2 — CID 10621874

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate
SMILESO=C(OCCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33ClN2O2/c25-21-3-1-4-22(14-21)27-8-6-26(7-9-27)5-2-10-29-23(28)24-15-18-11-19(16-24)13-20(12-18)17-24/h1,3-4,14,18-20H,2,5-13,15-17H2
InChIKeyFXVRQWNNZOUXJS-UHFFFAOYSA-N
MW416.99 g/mol
LogP4.61
Rot. Bonds6

About 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate

3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate (PubChem CID 10621874) has the molecular formula C24H33ClN2O2 and a molecular weight of 416.99 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate
PubChem CID10621874
Molecular FormulaC24H33ClN2O2
Molecular Weight416.99 g/mol
Exact Mass416.22
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate
SMILESO=C(OCCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33ClN2O2/c25-21-3-1-4-22(14-21)27-8-6-26(7-9-27)5-2-10-29-23(28)24-15-18-11-19(16-24)13-20(12-18)17-24/h1,3-4,14,18-20H,2,5-13,15-17H2
InChIKeyFXVRQWNNZOUXJS-UHFFFAOYSA-N
XLogP4.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.99
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]benzamide
CID 24773437
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium
CID 20756629
2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methylpropanamide
CID 119902978
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 9018101
1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 4193508
2-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111672
4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 14086477
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]benzoic acid
CID 22680945
[1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]pyrrolidin-3-yl]methanol
CID 131905298
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxyacetamide
CID 56783071
1-(3-chlorophenyl)-4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazine
CID 13038826

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate (CID 10621874) is 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate is O=C(OCCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate?
The InChIKey is FXVRQWNNZOUXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O2/c25-21-3-1-4-22(14-21)27-8-6-26(7-9-27)5-2-10-29-23(28)24-15-18-11-19(16-24)13-20(12-18)17-24/h1,3-4,14,18-20H,2,5-13,15-17H2.
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate?
3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate has a molecular weight of 416.99 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate is sourced from PubChem (CID 10621874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).