N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide

C21H27FN4O3 — CID 111681760

IUPACN-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESC/N=C(/NCCOc1cccc(NC(C)=O)c1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C21H27FN4O3/c1-15(29-20-9-4-6-17(22)12-20)14-25-21(23-3)24-10-11-28-19-8-5-7-18(13-19)26-16(2)27/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyVBSPPTAZPFNTQR-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.80
Rot. Bonds9

About N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide

N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide (PubChem CID 111681760) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
PubChem CID111681760
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC NameN-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESC/N=C(/NCCOc1cccc(NC(C)=O)c1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C21H27FN4O3/c1-15(29-20-9-4-6-17(22)12-20)14-25-21(23-3)24-10-11-28-19-8-5-7-18(13-19)26-16(2)27/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyVBSPPTAZPFNTQR-UHFFFAOYSA-N
XLogP2.80
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.80
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 N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]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

N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111180092
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682004
N-[3-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111229264
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682003
N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111362697
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111681420
N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111395809
tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111682008
N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
CID 110966880
N-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111403659
tert-butyl N-[2-[[N-[2-(3-acetamidophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884423
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide (CID 111681760) is N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide is C/N=C(/NCCOc1cccc(NC(C)=O)c1)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
The InChIKey is VBSPPTAZPFNTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-15(29-20-9-4-6-17(22)12-20)14-25-21(23-3)24-10-11-28-19-8-5-7-18(13-19)26-16(2)27/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide has a molecular weight of 402.47 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 111681760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).