tert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate

C17H36N4O2 — CID 110945608

IUPACtert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
SMILESCCC(C)N/C(=N\C)NCCCN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H36N4O2/c1-9-14(4)20-15(18-8)19-11-10-12-21(13(2)3)16(22)23-17(5,6)7/h13-14H,9-12H2,1-8H3,(H2,18,19,20)
InChIKeyVYVIPQGKLIFNDW-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.99
Rot. Bonds7

About tert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate

tert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate (PubChem CID 110945608) has the molecular formula C17H36N4O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is tert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
PubChem CID110945608
Molecular FormulaC17H36N4O2
Molecular Weight328.50 g/mol
Exact Mass328.28
IUPAC Nametert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
SMILESCCC(C)N/C(=N\C)NCCCN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H36N4O2/c1-9-14(4)20-15(18-8)19-11-10-12-21(13(2)3)16(22)23-17(5,6)7/h13-14H,9-12H2,1-8H3,(H2,18,19,20)
InChIKeyVYVIPQGKLIFNDW-UHFFFAOYSA-N
XLogP2.99
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.99
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-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate
CID 135014457
t-Butyl 2-(t-butylamino)-5,6-dihydropyrimidine-1(4h)-carboxylate
CID 169502401
tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate
CID 109376313
tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate
CID 109379262
tert-butyl N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109394948
tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412062
tert-butyl N-[1-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412657
tert-butyl 3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465704
tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467347
tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467348
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 109473076
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate
CID 109473077

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate (CID 110945608) is tert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate is CCC(C)N/C(=N\C)NCCCN(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate?
The InChIKey is VYVIPQGKLIFNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O2/c1-9-14(4)20-15(18-8)19-11-10-12-21(13(2)3)16(22)23-17(5,6)7/h13-14H,9-12H2,1-8H3,(H2,18,19,20).
What are the key properties of tert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate?
tert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate has a molecular weight of 328.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 110945608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).