N-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride

C17H20Cl4N4O2 — CID 140578075

IUPACN-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC(Oc1cccnc1)c1ccc(Cl)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C17H18Cl2N4O2.2ClH/c18-14-4-3-12(10-15(14)19)16(25-13-2-1-5-21-11-13)22-17(24)23-8-6-20-7-9-23;;/h1-5,10-11,16,20H,6-9H2,(H,22,24);2*1H
InChIKeyYRZIMXUUXXVJNN-UHFFFAOYSA-N
MW454.19 g/mol
LogP3.92
Rot. Bonds4

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

N-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride (PubChem CID 140578075) has the molecular formula C17H20Cl4N4O2 and a molecular weight of 454.19 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride
PubChem CID140578075
Molecular FormulaC17H20Cl4N4O2
Molecular Weight454.19 g/mol
Exact Mass452.03
IUPAC NameN-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC(Oc1cccnc1)c1ccc(Cl)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C17H18Cl2N4O2.2ClH/c18-14-4-3-12(10-15(14)19)16(25-13-2-1-5-21-11-13)22-17(24)23-8-6-20-7-9-23;;/h1-5,10-11,16,20H,6-9H2,(H,22,24);2*1H
InChIKeyYRZIMXUUXXVJNN-UHFFFAOYSA-N
XLogP3.92
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.19
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride?
The IUPAC name of N-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride (CID 140578075) is N-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride?
The canonical SMILES for N-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride is Cl.Cl.O=C(NC(Oc1cccnc1)c1ccc(Cl)c(Cl)c1)N1CCNCC1.
What is the InChIKey of N-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride?
The InChIKey is YRZIMXUUXXVJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O2.2ClH/c18-14-4-3-12(10-15(14)19)16(25-13-2-1-5-21-11-13)22-17(24)23-8-6-20-7-9-23;;/h1-5,10-11,16,20H,6-9H2,(H,22,24);2*1H.
What are the key properties of N-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride?
N-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride has a molecular weight of 454.19 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide;dihydrochloride is sourced from PubChem (CID 140578075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).