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

C15H30F3N5O2 — CID 111885503

IUPACtert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(/NCCCN(C)CC(F)(F)F)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H30F3N5O2/c1-14(2,3)25-13(24)22-9-8-21-12(19-4)20-7-6-10-23(5)11-15(16,17)18/h6-11H2,1-5H3,(H,22,24)(H2,19,20,21)
InChIKeyDYCXFBPCBCOFFA-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.56
Rot. Bonds8

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

tert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111885503) has the molecular formula C15H30F3N5O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111885503
Molecular FormulaC15H30F3N5O2
Molecular Weight369.43 g/mol
Exact Mass369.24
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(/NCCCN(C)CC(F)(F)F)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H30F3N5O2/c1-14(2,3)25-13(24)22-9-8-21-12(19-4)20-7-6-10-23(5)11-15(16,17)18/h6-11H2,1-5H3,(H,22,24)(H2,19,20,21)
InChIKeyDYCXFBPCBCOFFA-UHFFFAOYSA-N
XLogP1.56
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.56
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'}

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Related Compounds

1,3-Bis[3-(tert-butoxycarbonylamino)propyl]-2-(trifluoroacetyl)guanidine
CID 11213542
1,3-Bis[2-(tert-butoxycarbonylamino)ethyl]-2-(trifluoroacetyl)guanidine
CID 11316642
tert-butyl N-[2-[[(methylideneamino)-(2,2,2-trifluoroethoxy)methylidene]amino]-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate
CID 134191816
tert-butyl N-[1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]ethyl]carbamate
CID 134192004
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate (CID 111885503) is tert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate is C/N=C(/NCCCN(C)CC(F)(F)F)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is DYCXFBPCBCOFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3N5O2/c1-14(2,3)25-13(24)22-9-8-21-12(19-4)20-7-6-10-23(5)11-15(16,17)18/h6-11H2,1-5H3,(H,22,24)(H2,19,20,21).
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 369.43 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111885503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).