N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride

C23H26Cl2N4O3 — CID 140578096

IUPACN-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(N[C@@H](Oc1cccnc1)c1ccc(Oc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C23H24N4O3.2ClH/c28-23(27-15-13-24-14-16-27)26-22(30-21-7-4-12-25-17-21)18-8-10-20(11-9-18)29-19-5-2-1-3-6-19;;/h1-12,17,22,24H,13-16H2,(H,26,28);2*1H/t22-;;/m0../s1
InChIKeyJCPWGKLFSDLRLN-IKXQUJFKSA-N
MW477.39 g/mol
LogP4.41
Rot. Bonds6

About N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride

N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride (PubChem CID 140578096) has the molecular formula C23H26Cl2N4O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride
PubChem CID140578096
Molecular FormulaC23H26Cl2N4O3
Molecular Weight477.39 g/mol
Exact Mass476.14
IUPAC NameN-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(N[C@@H](Oc1cccnc1)c1ccc(Oc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C23H24N4O3.2ClH/c28-23(27-15-13-24-14-16-27)26-22(30-21-7-4-12-25-17-21)18-8-10-20(11-9-18)29-19-5-2-1-3-6-19;;/h1-12,17,22,24H,13-16H2,(H,26,28);2*1H/t22-;;/m0../s1
InChIKeyJCPWGKLFSDLRLN-IKXQUJFKSA-N
XLogP4.41
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride?
The IUPAC name of N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride (CID 140578096) is N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride?
The canonical SMILES for N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride is Cl.Cl.O=C(N[C@@H](Oc1cccnc1)c1ccc(Oc2ccccc2)cc1)N1CCNCC1.
What is the InChIKey of N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride?
The InChIKey is JCPWGKLFSDLRLN-IKXQUJFKSA-N. The full InChI is InChI=1S/C23H24N4O3.2ClH/c28-23(27-15-13-24-14-16-27)26-22(30-21-7-4-12-25-17-21)18-8-10-20(11-9-18)29-19-5-2-1-3-6-19;;/h1-12,17,22,24H,13-16H2,(H,26,28);2*1H/t22-;;/m0../s1.
What are the key properties of N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride?
N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride has a molecular weight of 477.39 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-phenoxyphenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride is sourced from PubChem (CID 140578096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).