2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide

C23H30FN5O2 — CID 111290887

IUPAC2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
SMILESC/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H30FN5O2/c1-26-23(27-16-18(22(25)30)14-17-6-8-19(24)9-7-17)29-12-10-28(11-13-29)20-4-3-5-21(15-20)31-2/h3-9,15,18H,10-14,16H2,1-2H3,(H2,25,30)(H,26,27)
InChIKeyYANSJSRENCBFEY-UHFFFAOYSA-N
MW427.52 g/mol
LogP1.88
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide

2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide (PubChem CID 111290887) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
PubChem CID111290887
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
SMILESC/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H30FN5O2/c1-26-23(27-16-18(22(25)30)14-17-6-8-19(24)9-7-17)29-12-10-28(11-13-29)20-4-3-5-21(15-20)31-2/h3-9,15,18H,10-14,16H2,1-2H3,(H2,25,30)(H,26,27)
InChIKeyYANSJSRENCBFEY-UHFFFAOYSA-N
XLogP1.88
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 110959617
N-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111291193
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
2-[(4-fluorophenyl)methyl]-3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 111736382
2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 109415058
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 109443314
3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111290999
N-[[4-(methoxymethyl)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111289968
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290398
2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111263796
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290429

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide (CID 111290887) is 2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide is C/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide?
The InChIKey is YANSJSRENCBFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-26-23(27-16-18(22(25)30)14-17-6-8-19(24)9-7-17)29-12-10-28(11-13-29)20-4-3-5-21(15-20)31-2/h3-9,15,18H,10-14,16H2,1-2H3,(H2,25,30)(H,26,27).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide?
2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide has a molecular weight of 427.52 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide is sourced from PubChem (CID 111290887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).