tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

C19H31FN4O3 — CID 111887325

IUPACtert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCOc1ccc(F)cc1
InChIInChI=1S/C19H31FN4O3/c1-19(2,3)27-18(25)24-12-5-11-22-17(21-4)23-13-6-14-26-16-9-7-15(20)8-10-16/h7-10H,5-6,11-14H2,1-4H3,(H,24,25)(H2,21,22,23)
InChIKeyGFIHWIUVQJJPFF-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.67
Rot. Bonds9

About tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111887325) has the molecular formula C19H31FN4O3 and a molecular weight of 382.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111887325
Molecular FormulaC19H31FN4O3
Molecular Weight382.48 g/mol
Exact Mass382.24
IUPAC Nametert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCOc1ccc(F)cc1
InChIInChI=1S/C19H31FN4O3/c1-19(2,3)27-18(25)24-12-5-11-22-17(21-4)23-13-6-14-26-16-9-7-15(20)8-10-16/h7-10H,5-6,11-14H2,1-4H3,(H,24,25)(H2,21,22,23)
InChIKeyGFIHWIUVQJJPFF-UHFFFAOYSA-N
XLogP2.67
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.67
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

tert-butyl N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111006689
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474374
1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111870100
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111233545
1-[4-(4-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975159
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111233544
tert-butyl N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111361096
1-(2-ethoxyethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111896666
tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883609
tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
CID 103821818
tert-butyl N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111394726
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111887325) is tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCOc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is GFIHWIUVQJJPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O3/c1-19(2,3)27-18(25)24-12-5-11-22-17(21-4)23-13-6-14-26-16-9-7-15(20)8-10-16/h7-10H,5-6,11-14H2,1-4H3,(H,24,25)(H2,21,22,23).
What are the key properties of tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 382.48 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111887325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).