tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride

C39H50Cl2N8O6 — CID 162002772

IUPACtert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccccc2)C(COc2cccnc2)C1.Cl.Cl.O=C(Nc1ccccc1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C22H28N4O4.C17H20N4O2.2ClH/c1-22(2,3)30-21(28)25-12-13-26(20(27)24-17-8-5-4-6-9-17)18(15-25)16-29-19-10-7-11-23-14-19;22-17(20-14-5-2-1-3-6-14)21-10-9-19-11-15(21)13-23-16-7-4-8-18-12-16;;/h4-11,14,18H,12-13,15-16H2,1-3H3,(H,24,27);1-8,12,15,19H,9-11,13H2,(H,20,22);2*1H
InChIKeyKSDFMUIZYQIMIS-UHFFFAOYSA-N
MW797.79 g/mol
LogP6.42
Rot. Bonds8

About tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride

tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride (PubChem CID 162002772) has the molecular formula C39H50Cl2N8O6 and a molecular weight of 797.79 g/mol. Its IUPAC name is tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
PubChem CID162002772
Molecular FormulaC39H50Cl2N8O6
Molecular Weight797.79 g/mol
Exact Mass796.32
IUPAC Nametert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccccc2)C(COc2cccnc2)C1.Cl.Cl.O=C(Nc1ccccc1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C22H28N4O4.C17H20N4O2.2ClH/c1-22(2,3)30-21(28)25-12-13-26(20(27)24-17-8-5-4-6-9-17)18(15-25)16-29-19-10-7-11-23-14-19;22-17(20-14-5-2-1-3-6-14)21-10-9-19-11-15(21)13-23-16-7-4-8-18-12-16;;/h4-11,14,18H,12-13,15-16H2,1-3H3,(H,24,27);1-8,12,15,19H,9-11,13H2,(H,20,22);2*1H
InChIKeyKSDFMUIZYQIMIS-UHFFFAOYSA-N
XLogP6.42
TPSA150.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.79
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride
CID 158847293
tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 161075955
N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797042
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-[4-(4-methoxyphenyl)phenyl]-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878565
N-(3,4-dichlorophenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
CID 90643565
2-[(6-methyl-3-pyridinyl)oxymethyl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide;dihydrochloride
CID 66797414
4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate
CID 89313286
phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;hydrochloride
CID 90643561
N-(2-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878232

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride?
The IUPAC name of tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride (CID 162002772) is tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride.
What is the SMILES notation for tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride?
The canonical SMILES for tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride is CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccccc2)C(COc2cccnc2)C1.Cl.Cl.O=C(Nc1ccccc1)N1CCNCC1COc1cccnc1.
What is the InChIKey of tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride?
The InChIKey is KSDFMUIZYQIMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4.C17H20N4O2.2ClH/c1-22(2,3)30-21(28)25-12-13-26(20(27)24-17-8-5-4-6-9-17)18(15-25)16-29-19-10-7-11-23-14-19;22-17(20-14-5-2-1-3-6-14)21-10-9-19-11-15(21)13-23-16-7-4-8-18-12-16;;/h4-11,14,18H,12-13,15-16H2,1-3H3,(H,24,27);1-8,12,15,19H,9-11,13H2,(H,20,22);2*1H.
What are the key properties of tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride?
tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride has a molecular weight of 797.79 g/mol, XLogP of 6.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride is sourced from PubChem (CID 162002772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).