2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide

C22H27FN4O2 — CID 111639578

IUPAC2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(\NCCc1ccc(OCC(N)=O)cc1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C22H27FN4O2/c1-25-21(27-15-22(10-11-22)17-3-2-4-18(23)13-17)26-12-9-16-5-7-19(8-6-16)29-14-20(24)28/h2-8,13H,9-12,14-15H2,1H3,(H2,24,28)(H2,25,26,27)
InChIKeyMEXFUMHZAUFPPG-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.13
Rot. Bonds9

About 2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide

2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide (PubChem CID 111639578) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
PubChem CID111639578
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(\NCCc1ccc(OCC(N)=O)cc1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C22H27FN4O2/c1-25-21(27-15-22(10-11-22)17-3-2-4-18(23)13-17)26-12-9-16-5-7-19(8-6-16)29-14-20(24)28/h2-8,13H,9-12,14-15H2,1H3,(H2,24,28)(H2,25,26,27)
InChIKeyMEXFUMHZAUFPPG-UHFFFAOYSA-N
XLogP2.13
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.13
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

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111639391
2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111852533
N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111639557
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111638310
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111638161
methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111639230
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111638323
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111638305
2-[3-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985882
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111213398
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111639181
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638536

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide (CID 111639578) is 2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide is C/N=C(\NCCc1ccc(OCC(N)=O)cc1)NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The InChIKey is MEXFUMHZAUFPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-25-21(27-15-22(10-11-22)17-3-2-4-18(23)13-17)26-12-9-16-5-7-19(8-6-16)29-14-20(24)28/h2-8,13H,9-12,14-15H2,1H3,(H2,24,28)(H2,25,26,27).
What are the key properties of 2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 398.48 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 111639578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).