[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane

C17H25FN4O3 — CID 162018073

IUPAC[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
SMILESC.[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(C(C)=O)CC2)c1F
InChIInChI=1S/C16H21FN4O3.CH4/c1-11(22)20-5-7-21(8-6-20)13-4-2-3-12(16(13)17)10-24-15(23)9-14(18)19;/h2-4H,5-10H2,1H3,(H3,18,19);1H4
InChIKeyYUJOUZMDGFPFSC-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.50
Rot. Bonds5

About [3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane

[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane (PubChem CID 162018073) has the molecular formula C17H25FN4O3 and a molecular weight of 352.41 g/mol. Its IUPAC name is [3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane.

Molecular Properties

Compound Name[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
PubChem CID162018073
Molecular FormulaC17H25FN4O3
Molecular Weight352.41 g/mol
Exact Mass352.19
IUPAC Name[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
SMILESC.[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(C(C)=O)CC2)c1F
InChIInChI=1S/C16H21FN4O3.CH4/c1-11(22)20-5-7-21(8-6-20)13-4-2-3-12(16(13)17)10-24-15(23)9-14(18)19;/h2-4H,5-10H2,1H3,(H3,18,19);1H4
InChIKeyYUJOUZMDGFPFSC-UHFFFAOYSA-N
XLogP1.50
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[3-(4-benzoylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 159200848
[2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 158948301
[2-fluoro-3-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 146708648
[2-fluoro-3-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162035222
[2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 147394998
[2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159616821
[2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 149395774
[2-fluoro-3-(4-propylsulfonylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 157069337
[2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159063409
[2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 157087553
[3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 158282257
[2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 157280624

Frequently Asked Questions

What is the IUPAC name of [3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane?
The IUPAC name of [3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane (CID 162018073) is [3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane.
What is the SMILES notation for [3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane?
The canonical SMILES for [3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane is C.[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(C(C)=O)CC2)c1F.
What is the InChIKey of [3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane?
The InChIKey is YUJOUZMDGFPFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O3.CH4/c1-11(22)20-5-7-21(8-6-20)13-4-2-3-12(16(13)17)10-24-15(23)9-14(18)19;/h2-4H,5-10H2,1H3,(H3,18,19);1H4.
What are the key properties of [3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane?
[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane has a molecular weight of 352.41 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane is sourced from PubChem (CID 162018073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).