N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride

C24H36Cl3N3O — CID 45265588

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34ClN3O.2ClH/c25-21-3-1-4-22(14-21)28-9-7-27(8-10-28)6-2-5-26-23(29)24-15-18-11-19(16-24)13-20(12-18)17-24;;/h1,3-4,14,18-20H,2,5-13,15-17H2,(H,26,29);2*1H
InChIKeyRSUXFMKBIVEIFF-UHFFFAOYSA-N
MW488.93 g/mol
LogP5.03
Rot. Bonds6

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride (PubChem CID 45265588) has the molecular formula C24H36Cl3N3O and a molecular weight of 488.93 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride
PubChem CID45265588
Molecular FormulaC24H36Cl3N3O
Molecular Weight488.93 g/mol
Exact Mass487.19
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34ClN3O.2ClH/c25-21-3-1-4-22(14-21)28-9-7-27(8-10-28)6-2-5-26-23(29)24-15-18-11-19(16-24)13-20(12-18)17-24;;/h1,3-4,14,18-20H,2,5-13,15-17H2,(H,26,29);2*1H
InChIKeyRSUXFMKBIVEIFF-UHFFFAOYSA-N
XLogP5.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.93
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride (CID 45265588) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride?
The InChIKey is RSUXFMKBIVEIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O.2ClH/c25-21-3-1-4-22(14-21)28-9-7-27(8-10-28)6-2-5-26-23(29)24-15-18-11-19(16-24)13-20(12-18)17-24;;/h1,3-4,14,18-20H,2,5-13,15-17H2,(H,26,29);2*1H.
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride has a molecular weight of 488.93 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]adamantane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 45265588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).