tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide

C17H34F3IN4O2 — CID 109473076

IUPACtert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
SMILESCCN/C(=N\CCCN(C(=O)OC(C)(C)C)C(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C17H33F3N4O2.HI/c1-7-21-14(23-11-9-17(18,19)20)22-10-8-12-24(13(2)3)15(25)26-16(4,5)6;/h13H,7-12H2,1-6H3,(H2,21,22,23);1H
InChIKeyQDVXVBXZEPWGAS-UHFFFAOYSA-N
MW510.38 g/mol
LogP4.15
Rot. Bonds8

About tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide

tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide (PubChem CID 109473076) has the molecular formula C17H34F3IN4O2 and a molecular weight of 510.38 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
PubChem CID109473076
Molecular FormulaC17H34F3IN4O2
Molecular Weight510.38 g/mol
Exact Mass510.17
IUPAC Nametert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
SMILESCCN/C(=N\CCCN(C(=O)OC(C)(C)C)C(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C17H33F3N4O2.HI/c1-7-21-14(23-11-9-17(18,19)20)22-10-8-12-24(13(2)3)15(25)26-16(4,5)6;/h13H,7-12H2,1-6H3,(H2,21,22,23);1H
InChIKeyQDVXVBXZEPWGAS-UHFFFAOYSA-N
XLogP4.15
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1,3-Bis[3-(tert-butoxycarbonylamino)propyl]-2-(trifluoroacetyl)guanidine
CID 11213542
tert-butyl 3-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 75432897
tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75495058
tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75514079
tert-butyl (8aR)-3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97787869
tert-butyl (8aS)-3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97787870
tert-butyl N-[(3R)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 97790616
tert-butyl N-[(3S)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 97790617
tert-butyl N-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109376192
tert-butyl N-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate
CID 109376193
tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide
CID 109376312
tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate
CID 109376313

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide (CID 109473076) is tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide is CCN/C(=N\CCCN(C(=O)OC(C)(C)C)C(C)C)NCCC(F)(F)F.I.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
The InChIKey is QDVXVBXZEPWGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4O2.HI/c1-7-21-14(23-11-9-17(18,19)20)22-10-8-12-24(13(2)3)15(25)26-16(4,5)6;/h13H,7-12H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide has a molecular weight of 510.38 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide is sourced from PubChem (CID 109473076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).