N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C23H31FIN5O3 — CID 111167120

IUPACN-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1cccc(F)c1)N1CCOCC1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C23H30FN5O3.HI/c1-25-23(29-9-7-28(8-10-29)22(30)21-6-3-13-32-21)26-17-20(27-11-14-31-15-12-27)18-4-2-5-19(24)16-18;/h2-6,13,16,20H,7-12,14-15,17H2,1H3,(H,25,26);1H
InChIKeyHGWHJGDLWULSDC-UHFFFAOYSA-N
MW571.44 g/mol
LogP2.44
Rot. Bonds5

About N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111167120) has the molecular formula C23H31FIN5O3 and a molecular weight of 571.44 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111167120
Molecular FormulaC23H31FIN5O3
Molecular Weight571.44 g/mol
Exact Mass571.15
IUPAC NameN-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1cccc(F)c1)N1CCOCC1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C23H30FN5O3.HI/c1-25-23(29-9-7-28(8-10-29)22(30)21-6-3-13-32-21)26-17-20(27-11-14-31-15-12-27)18-4-2-5-19(24)16-18;/h2-6,13,16,20H,7-12,14-15,17H2,1H3,(H,25,26);1H
InChIKeyHGWHJGDLWULSDC-UHFFFAOYSA-N
XLogP2.44
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.44
LogP ≤ 52.44
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(furan-2-carbonyl)-N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]piperazine-1-carboximidamide
CID 111168183
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207552
4-(furan-2-carbonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168767
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453956
4-(furan-2-carbonyl)-N'-methyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboximidamide
CID 119130385
methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111167646
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746888
tert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729869
4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111168898
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-phenylethyl)urea
CID 60592399
N-[2-(2,6-dichlorophenyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167209
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111876724

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111167120) is N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(c1cccc(F)c1)N1CCOCC1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is HGWHJGDLWULSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O3.HI/c1-25-23(29-9-7-28(8-10-29)22(30)21-6-3-13-32-21)26-17-20(27-11-14-31-15-12-27)18-4-2-5-19(24)16-18;/h2-6,13,16,20H,7-12,14-15,17H2,1H3,(H,25,26);1H.
What are the key properties of N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 571.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111167120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).