N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide

C18H31FN5O+3 — CID 6987327

IUPACN-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
SMILESC[NH+]1CCN(c2ccc(NC(=O)C[NH+]3CC[NH+](C)CC3)cc2F)CC1
InChIInChI=1S/C18H28FN5O/c1-21-5-9-23(10-6-21)14-18(25)20-15-3-4-17(16(19)13-15)24-11-7-22(2)8-12-24/h3-4,13H,5-12,14H2,1-2H3,(H,20,25)/p+3
InChIKeyHVOAMGPPLKLNJV-UHFFFAOYSA-Q
MW352.48 g/mol
LogP-3.49
Rot. Bonds4

About N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide

N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide (PubChem CID 6987327) has the molecular formula C18H31FN5O+3 and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
PubChem CID6987327
Molecular FormulaC18H31FN5O+3
Molecular Weight352.48 g/mol
Exact Mass352.25
IUPAC NameN-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
SMILESC[NH+]1CCN(c2ccc(NC(=O)C[NH+]3CC[NH+](C)CC3)cc2F)CC1
InChIInChI=1S/C18H28FN5O/c1-21-5-9-23(10-6-21)14-18(25)20-15-3-4-17(16(19)13-15)24-11-7-22(2)8-12-24/h3-4,13H,5-12,14H2,1-2H3,(H,20,25)/p+3
InChIKeyHVOAMGPPLKLNJV-UHFFFAOYSA-Q
XLogP-3.49
TPSA45.66 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 5-3.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7419228
N-(3,4-difluorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8726037
2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide
CID 2655283
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2117154
2-(4-methylpiperazine-1,4-diium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 8896609
N-(3-fluoro-4-morpholin-4-ylphenyl)propanamide
CID 144950070
N-(2,5-difluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
CID 8896710
N-(3-chloro-4-cyanophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2086316
N-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2653633
N-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 2655007
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(prop-2-ynylamino)acetamide
CID 79286665

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide?
The IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide (CID 6987327) is N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide.
What is the SMILES notation for N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide?
The canonical SMILES for N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide is C[NH+]1CCN(c2ccc(NC(=O)C[NH+]3CC[NH+](C)CC3)cc2F)CC1.
What is the InChIKey of N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide?
The InChIKey is HVOAMGPPLKLNJV-UHFFFAOYSA-Q. The full InChI is InChI=1S/C18H28FN5O/c1-21-5-9-23(10-6-21)14-18(25)20-15-3-4-17(16(19)13-15)24-11-7-22(2)8-12-24/h3-4,13H,5-12,14H2,1-2H3,(H,20,25)/p+3.
What are the key properties of N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide?
N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide has a molecular weight of 352.48 g/mol, XLogP of -3.49, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide is sourced from PubChem (CID 6987327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).