tert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

C16H33F3IN5O2 — CID 111887498

IUPACtert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCN(C)CC(F)(F)F.I
InChIInChI=1S/C16H32F3N5O2.HI/c1-15(2,3)26-14(25)23-9-6-8-21-13(20-4)22-10-7-11-24(5)12-16(17,18)19;/h6-12H2,1-5H3,(H,23,25)(H2,20,21,22);1H
InChIKeyMADRQTGMLZSUOK-UHFFFAOYSA-N
MW511.37 g/mol
LogP2.57
Rot. Bonds9

About tert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111887498) has the molecular formula C16H33F3IN5O2 and a molecular weight of 511.37 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111887498
Molecular FormulaC16H33F3IN5O2
Molecular Weight511.37 g/mol
Exact Mass511.16
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCN(C)CC(F)(F)F.I
InChIInChI=1S/C16H32F3N5O2.HI/c1-15(2,3)26-14(25)23-9-6-8-21-13(20-4)22-10-7-11-24(5)12-16(17,18)19;/h6-12H2,1-5H3,(H,23,25)(H2,20,21,22);1H
InChIKeyMADRQTGMLZSUOK-UHFFFAOYSA-N
XLogP2.57
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 52.57
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'}

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Related Compounds

1,3-Bis[3-(tert-butoxycarbonylamino)propyl]-2-(trifluoroacetyl)guanidine
CID 11213542
tert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxyamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate
CID 117742876
tert-butyl N-[1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate
CID 134192004
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate
CID 15311265
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-[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
tert-butyl N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109376588
tert-butyl N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109378749
tert-butyl N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate
CID 109378750
tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 109379261
tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate
CID 109379262

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111887498) is tert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCN(C)CC(F)(F)F.I.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is MADRQTGMLZSUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N5O2.HI/c1-15(2,3)26-14(25)23-9-6-8-21-13(20-4)22-10-7-11-24(5)12-16(17,18)19;/h6-12H2,1-5H3,(H,23,25)(H2,20,21,22);1H.
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 511.37 g/mol, XLogP of 2.57, 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'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111887498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).