2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide

C21H26F2N4O2 — CID 111677762

IUPAC2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESC/N=C(\NCC(C)Oc1ccc(F)cc1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C21H26F2N4O2/c1-14(29-19-9-7-18(23)8-10-19)12-26-21(25-2)27-13-16(20(24)28)11-15-3-5-17(22)6-4-15/h3-10,14,16H,11-13H2,1-2H3,(H2,24,28)(H2,25,26,27)
InChIKeyHVSVWGUPZJWCHB-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.24
Rot. Bonds9

About 2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide

2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 111677762) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID111677762
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESC/N=C(\NCC(C)Oc1ccc(F)cc1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C21H26F2N4O2/c1-14(29-19-9-7-18(23)8-10-19)12-26-21(25-2)27-13-16(20(24)28)11-15-3-5-17(22)6-4-15/h3-10,14,16H,11-13H2,1-2H3,(H2,24,28)(H2,25,26,27)
InChIKeyHVSVWGUPZJWCHB-UHFFFAOYSA-N
XLogP2.24
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111868264
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111678242
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111678241
methyl 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111678437
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111678080
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111678226
2-[(4-fluorophenyl)methyl]-3-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 56819891
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111678430
2-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111937836
1-[4-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111678808
1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111493678
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140

Frequently Asked Questions

What is the IUPAC name of 2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (CID 111677762) is 2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is C/N=C(\NCC(C)Oc1ccc(F)cc1)NCC(Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of 2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is HVSVWGUPZJWCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-14(29-19-9-7-18(23)8-10-19)12-26-21(25-2)27-13-16(20(24)28)11-15-3-5-17(22)6-4-15/h3-10,14,16H,11-13H2,1-2H3,(H2,24,28)(H2,25,26,27).
What are the key properties of 2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 404.46 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 111677762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).