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

C23H38FIN4O3 — CID 111886750

IUPACtert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C23H37FN4O3.HI/c1-5-25-20(26-13-6-14-27-21(29)31-22(2,3)4)28-17-23(11-15-30-16-12-23)18-7-9-19(24)10-8-18;/h7-10H,5-6,11-17H2,1-4H3,(H,27,29)(H2,25,26,28);1H
InChIKeyQGKIIGLVHKRODH-UHFFFAOYSA-N
MW564.48 g/mol
LogP3.96
Rot. Bonds8

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

tert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111886750) has the molecular formula C23H38FIN4O3 and a molecular weight of 564.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111886750
Molecular FormulaC23H38FIN4O3
Molecular Weight564.48 g/mol
Exact Mass564.20
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C23H37FN4O3.HI/c1-5-25-20(26-13-6-14-27-21(29)31-22(2,3)4)28-17-23(11-15-30-16-12-23)18-7-9-19(24)10-8-18;/h7-10H,5-6,11-17H2,1-4H3,(H,27,29)(H2,25,26,28);1H
InChIKeyQGKIIGLVHKRODH-UHFFFAOYSA-N
XLogP3.96
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.48
LogP ≤ 53.96
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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

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Related Compounds

tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886507
tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885674
1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111151250
tert-butyl N-[2-[[N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885183
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111392614
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180013
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644607
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976134
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111230819
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-propan-2-ylguanidine
CID 111126069
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111407022
1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110966779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111886750) is tert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)NCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is QGKIIGLVHKRODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN4O3.HI/c1-5-25-20(26-13-6-14-27-21(29)31-22(2,3)4)28-17-23(11-15-30-16-12-23)18-7-9-19(24)10-8-18;/h7-10H,5-6,11-17H2,1-4H3,(H,27,29)(H2,25,26,28);1H.
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 564.48 g/mol, XLogP of 3.96, 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-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).