tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate

C16H34N4O3 — CID 111826290

IUPACtert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
SMILESC/N=C(\NCCCOC)NCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H34N4O3/c1-12(2)13(20-15(21)23-16(3,4)5)11-19-14(17-6)18-9-8-10-22-7/h12-13H,8-11H2,1-7H3,(H,20,21)(H2,17,18,19)
InChIKeyTZJQCQWMYPHQPZ-UHFFFAOYSA-N
MW330.47 g/mol
LogP1.74
Rot. Bonds8

About tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate

tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate (PubChem CID 111826290) has the molecular formula C16H34N4O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
PubChem CID111826290
Molecular FormulaC16H34N4O3
Molecular Weight330.47 g/mol
Exact Mass330.26
IUPAC Nametert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
SMILESC/N=C(\NCCCOC)NCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H34N4O3/c1-12(2)13(20-15(21)23-16(3,4)5)11-19-14(17-6)18-9-8-10-22-7/h12-13H,8-11H2,1-7H3,(H,20,21)(H2,17,18,19)
InChIKeyTZJQCQWMYPHQPZ-UHFFFAOYSA-N
XLogP1.74
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.74
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

tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide
CID 111828988
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 111779323
tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
CID 111828299
tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111828298
1-(3-methoxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 110975003
tert-butyl N-[1-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111826573
methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111887494
tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885517
tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886143
tert-butyl N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]carbamate;hydroiodide
CID 111124266
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885811
tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate
CID 139570514

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate (CID 111826290) is tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate is C/N=C(\NCCCOC)NCC(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate?
The InChIKey is TZJQCQWMYPHQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O3/c1-12(2)13(20-15(21)23-16(3,4)5)11-19-14(17-6)18-9-8-10-22-7/h12-13H,8-11H2,1-7H3,(H,20,21)(H2,17,18,19).
What are the key properties of tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate?
tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate has a molecular weight of 330.47 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 111826290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).