N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide

C23H30FN5O — CID 110959953

IUPACN-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESC/N=C(\NCCNC(=O)Cc1cccc(F)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H30FN5O/c1-25-23(27-11-10-26-22(30)17-20-8-5-9-21(24)16-20)29-14-12-28(13-15-29)18-19-6-3-2-4-7-19/h2-9,16H,10-15,17-18H2,1H3,(H,25,27)(H,26,30)
InChIKeyOGBCPMFFSIAXEK-UHFFFAOYSA-N
MW411.53 g/mol
LogP1.88
Rot. Bonds7

About N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide

N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide (PubChem CID 110959953) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
PubChem CID110959953
Molecular FormulaC23H30FN5O
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC NameN-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESC/N=C(\NCCNC(=O)Cc1cccc(F)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H30FN5O/c1-25-23(27-11-10-26-22(30)17-20-8-5-9-21(24)16-20)29-14-12-28(13-15-29)18-19-6-3-2-4-7-19/h2-9,16H,10-15,17-18H2,1H3,(H,25,27)(H,26,30)
InChIKeyOGBCPMFFSIAXEK-UHFFFAOYSA-N
XLogP1.88
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111739446
N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110959957
N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 110960066
N-benzyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 155292939
3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 110960480
N-[2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111357465
3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110959660
N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide
CID 110960093
4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 110959674
methyl 5-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 110959728
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
4-benzyl-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 110959721

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide (CID 110959953) is N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide is C/N=C(\NCCNC(=O)Cc1cccc(F)c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is OGBCPMFFSIAXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O/c1-25-23(27-11-10-26-22(30)17-20-8-5-9-21(24)16-20)29-14-12-28(13-15-29)18-19-6-3-2-4-7-19/h2-9,16H,10-15,17-18H2,1H3,(H,25,27)(H,26,30).
What are the key properties of N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 411.53 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 110959953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).