N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine

C22H25N3O2S2 — CID 110182379

IUPACN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine
SMILESCOc1ccc(N2CCN(CCON=C(c3ccsc3)c3ccsc3)CC2)cc1
InChIInChI=1S/C22H25N3O2S2/c1-26-21-4-2-20(3-5-21)25-10-8-24(9-11-25)12-13-27-23-22(18-6-14-28-16-18)19-7-15-29-17-19/h2-7,14-17H,8-13H2,1H3
InChIKeyBNWCVSWNMYYOLH-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.41
Rot. Bonds8

About N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine

N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine (PubChem CID 110182379) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine
PubChem CID110182379
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine
SMILESCOc1ccc(N2CCN(CCON=C(c3ccsc3)c3ccsc3)CC2)cc1
InChIInChI=1S/C22H25N3O2S2/c1-26-21-4-2-20(3-5-21)25-10-8-24(9-11-25)12-13-27-23-22(18-6-14-28-16-18)19-7-15-29-17-19/h2-7,14-17H,8-13H2,1H3
InChIKeyBNWCVSWNMYYOLH-UHFFFAOYSA-N
XLogP4.41
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine (CID 110182379) is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine is COc1ccc(N2CCN(CCON=C(c3ccsc3)c3ccsc3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine?
The InChIKey is BNWCVSWNMYYOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-26-21-4-2-20(3-5-21)25-10-8-24(9-11-25)12-13-27-23-22(18-6-14-28-16-18)19-7-15-29-17-19/h2-7,14-17H,8-13H2,1H3.
What are the key properties of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine?
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine has a molecular weight of 427.60 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy]-1,1-di(thiophen-3-yl)methanimine is sourced from PubChem (CID 110182379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).