tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate

C17H35FN4O2 — CID 109412062

IUPACtert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
SMILESC/N=C(\NCCCF)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H35FN4O2/c1-13(2)14(21-16(23)24-17(3,4)5)9-12-22(7)15(19-6)20-11-8-10-18/h13-14H,8-12H2,1-7H3,(H,19,20)(H,21,23)
InChIKeySSQDEFHYBAPYCL-UHFFFAOYSA-N
MW346.49 g/mol
LogP2.79
Rot. Bonds8

About tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate

tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (PubChem CID 109412062) has the molecular formula C17H35FN4O2 and a molecular weight of 346.49 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
PubChem CID109412062
Molecular FormulaC17H35FN4O2
Molecular Weight346.49 g/mol
Exact Mass346.27
IUPAC Nametert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
SMILESC/N=C(\NCCCF)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H35FN4O2/c1-13(2)14(21-16(23)24-17(3,4)5)9-12-22(7)15(19-6)20-11-8-10-18/h13-14H,8-12H2,1-7H3,(H,19,20)(H,21,23)
InChIKeySSQDEFHYBAPYCL-UHFFFAOYSA-N
XLogP2.79
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 52.79
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'}

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Related Compounds

tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate
CID 139254959
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412151
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109412152
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412372
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109412373
tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412449
tert-butyl N-[1-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412567
tert-butyl N-[1-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412657
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412902
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109412903
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412978
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109412979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (CID 109412062) is tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is C/N=C(\NCCCF)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The InChIKey is SSQDEFHYBAPYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35FN4O2/c1-13(2)14(21-16(23)24-17(3,4)5)9-12-22(7)15(19-6)20-11-8-10-18/h13-14H,8-12H2,1-7H3,(H,19,20)(H,21,23).
What are the key properties of tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate has a molecular weight of 346.49 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is sourced from PubChem (CID 109412062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).