2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide

C22H29FN4O3 — CID 110926175

IUPAC2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H29FN4O3/c1-3-30-13-5-12-24-22(25-15-17-8-10-20(29-2)11-9-17)26-16-21(28)27-19-7-4-6-18(23)14-19/h4,6-11,14H,3,5,12-13,15-16H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyFQHJZPWTNLAUAU-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.93
Rot. Bonds11

About 2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide

2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide (PubChem CID 110926175) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
PubChem CID110926175
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Name2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H29FN4O3/c1-3-30-13-5-12-24-22(25-15-17-8-10-20(29-2)11-9-17)26-16-21(28)27-19-7-4-6-18(23)14-19/h4,6-11,14H,3,5,12-13,15-16H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyFQHJZPWTNLAUAU-UHFFFAOYSA-N
XLogP2.93
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide 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

3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide
CID 111123615
N-cyclopropyl-2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110913899
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111240744
1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110924918
1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111781810
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111781809
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 110926872
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 110926811
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110917175
3-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111456461

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide (CID 110926175) is 2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide?
The InChIKey is FQHJZPWTNLAUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-3-30-13-5-12-24-22(25-15-17-8-10-20(29-2)11-9-17)26-16-21(28)27-19-7-4-6-18(23)14-19/h4,6-11,14H,3,5,12-13,15-16H2,1-2H3,(H,27,28)(H2,24,25,26).
What are the key properties of 2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide?
2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide has a molecular weight of 416.50 g/mol, XLogP of 2.93, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 110926175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).