tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate

C23H37FN4O3 — CID 111886507

IUPACtert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H37FN4O3/c1-5-25-20(26-12-7-13-27-21(29)31-22(2,3)4)28-17-23(10-14-30-15-11-23)18-8-6-9-19(24)16-18/h6,8-9,16H,5,7,10-15,17H2,1-4H3,(H,27,29)(H2,25,26,28)
InChIKeyXPRNPGKEZIKCIG-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.34
Rot. Bonds8

About tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111886507) has the molecular formula C23H37FN4O3 and a molecular weight of 436.57 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111886507
Molecular FormulaC23H37FN4O3
Molecular Weight436.57 g/mol
Exact Mass436.28
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H37FN4O3/c1-5-25-20(26-12-7-13-27-21(29)31-22(2,3)4)28-17-23(10-14-30-15-11-23)18-8-6-9-19(24)16-18/h6,8-9,16H,5,7,10-15,17H2,1-4H3,(H,27,29)(H2,25,26,28)
InChIKeyXPRNPGKEZIKCIG-UHFFFAOYSA-N
XLogP3.34
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.34
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-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886750
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110973559
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111150425
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
tert-butyl N-[2-[[N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885183
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111188469
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652151
tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885674
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638710
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350795
ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111639461
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111638709

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate (CID 111886507) is tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate is CCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is XPRNPGKEZIKCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN4O3/c1-5-25-20(26-12-7-13-27-21(29)31-22(2,3)4)28-17-23(10-14-30-15-11-23)18-8-6-9-19(24)16-18/h6,8-9,16H,5,7,10-15,17H2,1-4H3,(H,27,29)(H2,25,26,28).
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 436.57 g/mol, XLogP of 3.34, 8 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-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).