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

C24H37Cl2N3O2 — CID 45265256

IUPACN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl
InChIInChI=1S/C24H35N3O2.2ClH/c1-29-22-5-3-2-4-21(22)27-10-8-26(9-11-27)7-6-25-23(28)24-15-18-12-19(16-24)14-20(13-18)17-24;;/h2-5,18-20H,6-17H2,1H3,(H,25,28);2*1H
InChIKeyYHDHTHJQICAWHS-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.99
Rot. Bonds6

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

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride (PubChem CID 45265256) has the molecular formula C24H37Cl2N3O2 and a molecular weight of 470.49 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride
PubChem CID45265256
Molecular FormulaC24H37Cl2N3O2
Molecular Weight470.49 g/mol
Exact Mass469.23
IUPAC NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl
InChIInChI=1S/C24H35N3O2.2ClH/c1-29-22-5-3-2-4-21(22)27-10-8-26(9-11-27)7-6-25-23(28)24-15-18-12-19(16-24)14-20(13-18)17-24;;/h2-5,18-20H,6-17H2,1H3,(H,25,28);2*1H
InChIKeyYHDHTHJQICAWHS-UHFFFAOYSA-N
XLogP3.99
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride (CID 45265256) is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride is COc1ccccc1N1CCN(CCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl.Cl.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride?
The InChIKey is YHDHTHJQICAWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2.2ClH/c1-29-22-5-3-2-4-21(22)27-10-8-26(9-11-27)7-6-25-23(28)24-15-18-12-19(16-24)14-20(13-18)17-24;;/h2-5,18-20H,6-17H2,1H3,(H,25,28);2*1H.
What are the key properties of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride?
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride has a molecular weight of 470.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 45265256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).