4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C23H31FIN5O — CID 111148524

IUPAC4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1N1CCOCC1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C23H30FN5O.HI/c1-25-23(29-12-10-27(11-13-29)22-9-5-3-7-20(22)24)26-18-19-6-2-4-8-21(19)28-14-16-30-17-15-28;/h2-9H,10-18H2,1H3,(H,25,26);1H
InChIKeyHMXATULSCKVTOC-UHFFFAOYSA-N
MW539.44 g/mol
LogP3.18
Rot. Bonds4

About 4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111148524) has the molecular formula C23H31FIN5O and a molecular weight of 539.44 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111148524
Molecular FormulaC23H31FIN5O
Molecular Weight539.44 g/mol
Exact Mass539.16
IUPAC Name4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1N1CCOCC1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C23H30FN5O.HI/c1-25-23(29-12-10-27(11-13-29)22-9-5-3-7-20(22)24)26-18-19-6-2-4-8-21(19)28-14-16-30-17-15-28;/h2-9H,10-18H2,1H3,(H,25,26);1H
InChIKeyHMXATULSCKVTOC-UHFFFAOYSA-N
XLogP3.18
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(2-fluorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111266589
N',3,5-trimethyl-N-[(2-morpholin-4-ylphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111153568
2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 75419013
N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218785
N',3-dimethyl-N-[(2-morpholin-4-ylphenyl)methyl]piperidine-1-carboximidamide
CID 111144464
N',2,2-trimethyl-N-[(2-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489888
N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983986
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111149038
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148873
2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981042
4-(2-fluorophenyl)-N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148870
N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206615

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111148524) is 4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccccc1N1CCOCC1)N1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of 4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is HMXATULSCKVTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O.HI/c1-25-23(29-12-10-27(11-13-29)22-9-5-3-7-20(22)24)26-18-19-6-2-4-8-21(19)28-14-16-30-17-15-28;/h2-9H,10-18H2,1H3,(H,25,26);1H.
What are the key properties of 4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 539.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111148524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).