2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide

C20H32FN5O2 — CID 111497789

IUPAC2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESC/N=C(\NCC(C)Oc1ccc(F)cc1)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C20H32FN5O2/c1-15(2)24-19(27)14-25-9-11-26(12-10-25)20(22-4)23-13-16(3)28-18-7-5-17(21)6-8-18/h5-8,15-16H,9-14H2,1-4H3,(H,22,23)(H,24,27)
InChIKeyZZAYGLSACFWTMB-UHFFFAOYSA-N
MW393.51 g/mol
LogP1.31
Rot. Bonds7

About 2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 111497789) has the molecular formula C20H32FN5O2 and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID111497789
Molecular FormulaC20H32FN5O2
Molecular Weight393.51 g/mol
Exact Mass393.25
IUPAC Name2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESC/N=C(\NCC(C)Oc1ccc(F)cc1)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C20H32FN5O2/c1-15(2)24-19(27)14-25-9-11-26(12-10-25)20(22-4)23-13-16(3)28-18-7-5-17(21)6-8-18/h5-8,15-16H,9-14H2,1-4H3,(H,22,23)(H,24,27)
InChIKeyZZAYGLSACFWTMB-UHFFFAOYSA-N
XLogP1.31
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.31
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'}

Analyze 2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
CID 111518526
ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111497325
ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111497324
2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 111991657
N-[2-(4-fluorophenoxy)propyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide
CID 111993717
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 1439429
2-[4-[2-(4-methylphenoxy)propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78803715
2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366636
2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366648
2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide
CID 119134014
2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 119153497
2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55376747

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 111497789) is 2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide is C/N=C(\NCC(C)Oc1ccc(F)cc1)N1CCN(CC(=O)NC(C)C)CC1.
What is the InChIKey of 2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is ZZAYGLSACFWTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5O2/c1-15(2)24-19(27)14-25-9-11-26(12-10-25)20(22-4)23-13-16(3)28-18-7-5-17(21)6-8-18/h5-8,15-16H,9-14H2,1-4H3,(H,22,23)(H,24,27).
What are the key properties of 2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 393.51 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 111497789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).