tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate

C16H29F3N4O2 — CID 111994437

IUPACtert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate
SMILESC/N=C(\NCCC(F)(F)F)NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29F3N4O2/c1-15(2,3)25-14(24)23-12-7-5-11(6-8-12)22-13(20-4)21-10-9-16(17,18)19/h11-12H,5-10H2,1-4H3,(H,23,24)(H2,20,21,22)
InChIKeyKTPFOLMLXQMFKD-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.94
Rot. Bonds4

About tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate (PubChem CID 111994437) has the molecular formula C16H29F3N4O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate
PubChem CID111994437
Molecular FormulaC16H29F3N4O2
Molecular Weight366.43 g/mol
Exact Mass366.22
IUPAC Nametert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate
SMILESC/N=C(\NCCC(F)(F)F)NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29F3N4O2/c1-15(2,3)25-14(24)23-12-7-5-11(6-8-12)22-13(20-4)21-10-9-16(17,18)19/h11-12H,5-10H2,1-4H3,(H,23,24)(H2,20,21,22)
InChIKeyKTPFOLMLXQMFKD-UHFFFAOYSA-N
XLogP2.94
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 111993223
2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778538
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110992749
tert-butyl N-[3-(4,4,4-trifluorobutylamino)cyclopentyl]carbamate
CID 115516381
tert-butyl N-[4-(3,3,3-trifluoropropylsulfonylamino)cyclohexyl]carbamate
CID 169495134
tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
1-(3,5-dimethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111997032
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111997299
tert-butyl N-[3-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111140721
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate
CID 111256095
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111997298

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate (CID 111994437) is tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate is C/N=C(\NCCC(F)(F)F)NC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate?
The InChIKey is KTPFOLMLXQMFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2/c1-15(2,3)25-14(24)23-12-7-5-11(6-8-12)22-13(20-4)21-10-9-16(17,18)19/h11-12H,5-10H2,1-4H3,(H,23,24)(H2,20,21,22).
What are the key properties of tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate has a molecular weight of 366.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 111994437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).