tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate

C15H27F3N4O2 — CID 109471867

IUPACtert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(/NCCN(C(=O)OC(C)(C)C)C1CC1)NCCC(F)(F)F
InChIInChI=1S/C15H27F3N4O2/c1-14(2,3)24-13(23)22(11-5-6-11)10-9-21-12(19-4)20-8-7-15(16,17)18/h11H,5-10H2,1-4H3,(H2,19,20,21)
InChIKeyFYQIEISWYOVPPW-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.50
Rot. Bonds6

About tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate (PubChem CID 109471867) has the molecular formula C15H27F3N4O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate
PubChem CID109471867
Molecular FormulaC15H27F3N4O2
Molecular Weight352.40 g/mol
Exact Mass352.21
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(/NCCN(C(=O)OC(C)(C)C)C1CC1)NCCC(F)(F)F
InChIInChI=1S/C15H27F3N4O2/c1-14(2,3)24-13(23)22(11-5-6-11)10-9-21-12(19-4)20-8-7-15(16,17)18/h11H,5-10H2,1-4H3,(H2,19,20,21)
InChIKeyFYQIEISWYOVPPW-UHFFFAOYSA-N
XLogP2.50
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
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 (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069667
tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069688
tert-butyl (3S)-3-[[N-(1-fluoroethyl)-N,N'-dimethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 169877148
tert-butyl 3-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 75432897
tert-butyl 3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75469216
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-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97324733
tert-butyl (8aS)-3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97324734
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate (CID 109471867) is tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate is C/N=C(/NCCN(C(=O)OC(C)(C)C)C1CC1)NCCC(F)(F)F.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is FYQIEISWYOVPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O2/c1-14(2,3)24-13(23)22(11-5-6-11)10-9-21-12(19-4)20-8-7-15(16,17)18/h11H,5-10H2,1-4H3,(H2,19,20,21).
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 352.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 109471867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).