N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide

C22H29F2N5O2 — CID 111220041

IUPACN'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC(F)F)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H29F2N5O2/c1-3-25-22(29-14-12-28(13-15-29)20-6-4-5-10-26-20)27-11-9-17-7-8-18(30-2)19(16-17)31-21(23)24/h4-8,10,16,21H,3,9,11-15H2,1-2H3,(H,25,27)
InChIKeyRRZLTLDDWAPRRU-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.02
Rot. Bonds8

About N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide

N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111220041) has the molecular formula C22H29F2N5O2 and a molecular weight of 433.50 g/mol. Its IUPAC name is N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111220041
Molecular FormulaC22H29F2N5O2
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC NameN'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC(F)F)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H29F2N5O2/c1-3-25-22(29-14-12-28(13-15-29)20-6-4-5-10-26-20)27-11-9-17-7-8-18(30-2)19(16-17)31-21(23)24/h4-8,10,16,21H,3,9,11-15H2,1-2H3,(H,25,27)
InChIKeyRRZLTLDDWAPRRU-UHFFFAOYSA-N
XLogP3.02
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220969
N-ethyl-4-pyridin-2-yl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111219193
N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221413
N-ethyl-N'-(2-methoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219949
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221054
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,3-diethylguanidine
CID 110928049
4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963182
N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219101
N-ethyl-N'-(2-phenoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219578
N-ethyl-4-pyridin-2-yl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 111983962
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219736
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220639

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111220041) is N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CCc1ccc(OC)c(OC(F)F)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is RRZLTLDDWAPRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O2/c1-3-25-22(29-14-12-28(13-15-29)20-6-4-5-10-26-20)27-11-9-17-7-8-18(30-2)19(16-17)31-21(23)24/h4-8,10,16,21H,3,9,11-15H2,1-2H3,(H,25,27).
What are the key properties of N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 433.50 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111220041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).