N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride

C23H34Cl3N3O — CID 45262376

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32ClN3O.2ClH/c24-20-2-1-3-21(13-20)27-8-6-26(7-9-27)5-4-25-22(28)23-14-17-10-18(15-23)12-19(11-17)16-23;;/h1-3,13,17-19H,4-12,14-16H2,(H,25,28);2*1H
InChIKeyHYRMQCCWFUHQOT-UHFFFAOYSA-N
MW474.90 g/mol
LogP4.64
Rot. Bonds5

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride (PubChem CID 45262376) has the molecular formula C23H34Cl3N3O and a molecular weight of 474.90 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride
PubChem CID45262376
Molecular FormulaC23H34Cl3N3O
Molecular Weight474.90 g/mol
Exact Mass473.18
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32ClN3O.2ClH/c24-20-2-1-3-21(13-20)27-8-6-26(7-9-27)5-4-25-22(28)23-14-17-10-18(15-23)12-19(11-17)16-23;;/h1-3,13,17-19H,4-12,14-16H2,(H,25,28);2*1H
InChIKeyHYRMQCCWFUHQOT-UHFFFAOYSA-N
XLogP4.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride (CID 45262376) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride?
The InChIKey is HYRMQCCWFUHQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O.2ClH/c24-20-2-1-3-21(13-20)27-8-6-26(7-9-27)5-4-25-22(28)23-14-17-10-18(15-23)12-19(11-17)16-23;;/h1-3,13,17-19H,4-12,14-16H2,(H,25,28);2*1H.
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride has a molecular weight of 474.90 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 45262376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).