tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C18H29FN4O3 — CID 111682008

IUPACtert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C18H29FN4O3/c1-13(25-15-8-6-7-14(19)11-15)12-23-16(20-5)21-9-10-22-17(24)26-18(2,3)4/h6-8,11,13H,9-10,12H2,1-5H3,(H,22,24)(H2,20,21,23)
InChIKeyYQKALDBQPUDAFS-UHFFFAOYSA-N
MW368.45 g/mol
LogP2.28
Rot. Bonds7

About tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111682008) has the molecular formula C18H29FN4O3 and a molecular weight of 368.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111682008
Molecular FormulaC18H29FN4O3
Molecular Weight368.45 g/mol
Exact Mass368.22
IUPAC Nametert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C18H29FN4O3/c1-13(25-15-8-6-7-14(19)11-15)12-23-16(20-5)21-9-10-22-17(24)26-18(2,3)4/h6-8,11,13H,9-10,12H2,1-5H3,(H,22,24)(H2,20,21,23)
InChIKeyYQKALDBQPUDAFS-UHFFFAOYSA-N
XLogP2.28
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.28
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'}

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Related Compounds

1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111681420
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682004
1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681328
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682003
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931
methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111681436
1-[3-(dimethylamino)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681479
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111877636
tert-butyl N-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111687133
1-[2-(3-fluorophenoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111681656
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111682008) is tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is YQKALDBQPUDAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O3/c1-13(25-15-8-6-7-14(19)11-15)12-23-16(20-5)21-9-10-22-17(24)26-18(2,3)4/h6-8,11,13H,9-10,12H2,1-5H3,(H,22,24)(H2,20,21,23).
What are the key properties of tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 368.45 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111682008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).