N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide

C23H31FN4O3 — CID 111979749

IUPACN'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H31FN4O3/c1-4-25-23(26-16-20(29)17-9-10-21(30-2)22(15-17)31-3)28-13-11-27(12-14-28)19-8-6-5-7-18(19)24/h5-10,15,20,29H,4,11-14,16H2,1-3H3,(H,25,26)
InChIKeyBHUFLLSMODSJDH-UHFFFAOYSA-N
MW430.52 g/mol
LogP2.66
Rot. Bonds7

About N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide

N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide (PubChem CID 111979749) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide
PubChem CID111979749
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC NameN'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H31FN4O3/c1-4-25-23(26-16-20(29)17-9-10-21(30-2)22(15-17)31-3)28-13-11-27(12-14-28)19-8-6-5-7-18(19)24/h5-10,15,20,29H,4,11-14,16H2,1-3H3,(H,25,26)
InChIKeyBHUFLLSMODSJDH-UHFFFAOYSA-N
XLogP2.66
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
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-hydroxy-2-(4-methoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133196
N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111980029
N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide
CID 111367474
N-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111148547
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111757330
2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111148671
N-ethyl-4-(2-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111149062
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
CID 111148463
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111148462
N-ethyl-4-(2-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111148363
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111164932
N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
CID 111148361

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide (CID 111979749) is N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide is CCN/C(=N\CC(O)c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide?
The InChIKey is BHUFLLSMODSJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-4-25-23(26-16-20(29)17-9-10-21(30-2)22(15-17)31-3)28-13-11-27(12-14-28)19-8-6-5-7-18(19)24/h5-10,15,20,29H,4,11-14,16H2,1-3H3,(H,25,26).
What are the key properties of N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide?
N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide has a molecular weight of 430.52 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111979749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).