N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride

C24H26Cl2N4O3 — CID 66797042

IUPACN-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(c1ccccc1)c1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1
InChIInChI=1S/C24H24N4O3.2ClH/c29-23(18-5-2-1-3-6-18)19-8-10-20(11-9-19)27-24(30)28-14-13-26-15-21(28)17-31-22-7-4-12-25-16-22;;/h1-12,16,21,26H,13-15,17H2,(H,27,30);2*1H
InChIKeyJVHVUOYGRVQMDI-UHFFFAOYSA-N
MW489.40 g/mol
LogP4.04
Rot. Bonds6

About N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride

N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride (PubChem CID 66797042) has the molecular formula C24H26Cl2N4O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
PubChem CID66797042
Molecular FormulaC24H26Cl2N4O3
Molecular Weight489.40 g/mol
Exact Mass488.14
IUPAC NameN-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(c1ccccc1)c1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1
InChIInChI=1S/C24H24N4O3.2ClH/c29-23(18-5-2-1-3-6-18)19-8-10-20(11-9-19)27-24(30)28-14-13-26-15-21(28)17-31-22-7-4-12-25-16-22;;/h1-12,16,21,26H,13-15,17H2,(H,27,30);2*1H
InChIKeyJVHVUOYGRVQMDI-UHFFFAOYSA-N
XLogP4.04
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-phenylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
CID 90643580
N-(4-phenoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797636
N-(4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878344
N-(3,4-dichlorophenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
CID 90643565
N-[4-(4-methoxyphenyl)phenyl]-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878565
tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 162002772
2-[(6-methyl-3-pyridinyl)oxymethyl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide;dihydrochloride
CID 66797414
N-(2-fluorophenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 66796663
phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;hydrochloride
CID 90643561
N-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 66796493
N-(2-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878232
N-(2-methyl-1,3-benzothiazol-5-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 59671498

Frequently Asked Questions

What is the IUPAC name of N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride?
The IUPAC name of N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride (CID 66797042) is N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride?
The canonical SMILES for N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride is Cl.Cl.O=C(c1ccccc1)c1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1.
What is the InChIKey of N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride?
The InChIKey is JVHVUOYGRVQMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3.2ClH/c29-23(18-5-2-1-3-6-18)19-8-10-20(11-9-19)27-24(30)28-14-13-26-15-21(28)17-31-22-7-4-12-25-16-22;;/h1-12,16,21,26H,13-15,17H2,(H,27,30);2*1H.
What are the key properties of N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride?
N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride has a molecular weight of 489.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride is sourced from PubChem (CID 66797042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).