2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide

C20H27FN4OS — CID 111673748

IUPAC2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide
SMILESC/N=C(/NCCNC(=O)Cc1ccc(F)cc1)NCC(C)Cc1cccs1
InChIInChI=1S/C20H27FN4OS/c1-15(12-18-4-3-11-27-18)14-25-20(22-2)24-10-9-23-19(26)13-16-5-7-17(21)8-6-16/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyBQXHAMIHKRXISG-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.59
Rot. Bonds9

About 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide

2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide (PubChem CID 111673748) has the molecular formula C20H27FN4OS and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide
PubChem CID111673748
Molecular FormulaC20H27FN4OS
Molecular Weight390.53 g/mol
Exact Mass390.19
IUPAC Name2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide
SMILESC/N=C(/NCCNC(=O)Cc1ccc(F)cc1)NCC(C)Cc1cccs1
InChIInChI=1S/C20H27FN4OS/c1-15(12-18-4-3-11-27-18)14-25-20(22-2)24-10-9-23-19(26)13-16-5-7-17(21)8-6-16/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyBQXHAMIHKRXISG-UHFFFAOYSA-N
XLogP2.59
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.59
H-Bond Donors ≤ 53
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-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111673686
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111673685
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111491932
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111491931
2-methyl-1-(3-methylbutyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111494987
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111673542
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510571
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111673690
N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111351181
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111673734

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide (CID 111673748) is 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide is C/N=C(/NCCNC(=O)Cc1ccc(F)cc1)NCC(C)Cc1cccs1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide?
The InChIKey is BQXHAMIHKRXISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4OS/c1-15(12-18-4-3-11-27-18)14-25-20(22-2)24-10-9-23-19(26)13-16-5-7-17(21)8-6-16/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide?
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide has a molecular weight of 390.53 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 111673748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).