4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide

C21H24FN5O — CID 120728079

IUPAC4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1cccc(N2CCC2=O)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN5O/c22-17-4-6-18(7-5-17)25-10-12-26(13-11-25)21(23)24-15-16-2-1-3-19(14-16)27-9-8-20(27)28/h1-7,14H,8-13,15H2,(H2,23,24)
InChIKeyROCMNTSMMPNBAZ-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.20
Rot. Bonds4

About 4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 120728079) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID120728079
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1cccc(N2CCC2=O)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN5O/c22-17-4-6-18(7-5-17)25-10-12-26(13-11-25)21(23)24-15-16-2-1-3-19(14-16)27-9-8-20(27)28/h1-7,14H,8-13,15H2,(H2,23,24)
InChIKeyROCMNTSMMPNBAZ-UHFFFAOYSA-N
XLogP2.20
TPSA65.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]morpholine-4-carboximidamide
CID 120728055
4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111036569
4-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111026410
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111093341
N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076685
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111046891
4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111030255
1,1,3,3-tetramethyl-2-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]guanidine
CID 122082680
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111086665
4-(4-fluorophenyl)-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111052092
N'-[[4-(dimethylamino)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111033194

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide (CID 120728079) is 4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide is N/C(=N\Cc1cccc(N2CCC2=O)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is ROCMNTSMMPNBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c22-17-4-6-18(7-5-17)25-10-12-26(13-11-25)21(23)24-15-16-2-1-3-19(14-16)27-9-8-20(27)28/h1-7,14H,8-13,15H2,(H2,23,24).
What are the key properties of 4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 381.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 120728079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).