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

C17H34N4O2 — CID 111002179

IUPACtert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(/NCCN(C(=O)OC(C)(C)C)C1CC1)NC(C)C(C)C
InChIInChI=1S/C17H34N4O2/c1-12(2)13(3)20-15(18-7)19-10-11-21(14-8-9-14)16(22)23-17(4,5)6/h12-14H,8-11H2,1-7H3,(H2,18,19,20)
InChIKeySJDFYORRFFYMFQ-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.60
Rot. Bonds6

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

tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111002179) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate
PubChem CID111002179
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(/NCCN(C(=O)OC(C)(C)C)C1CC1)NC(C)C(C)C
InChIInChI=1S/C17H34N4O2/c1-12(2)13(3)20-15(18-7)19-10-11-21(14-8-9-14)16(22)23-17(4,5)6/h12-14H,8-11H2,1-7H3,(H2,18,19,20)
InChIKeySJDFYORRFFYMFQ-UHFFFAOYSA-N
XLogP2.60
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.60
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 N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111627021
tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111407172
methyl 2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate
CID 103711065
tert-butyl N-cyclopropyl-N-[2-(2-methylpropylamino)ethyl]carbamate
CID 103880529
tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 111145282
tert-butyl N-cyclopropyl-N-[2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111216077
tert-butyl N-butyl-N-cyclopropylcarbamate
CID 63788161
tert-butyl N-cyclopropyl-N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111875258
tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111278646
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110970222
tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111738344
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111375762

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate (CID 111002179) is tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate is C/N=C(/NCCN(C(=O)OC(C)(C)C)C1CC1)NC(C)C(C)C.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is SJDFYORRFFYMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-12(2)13(3)20-15(18-7)19-10-11-21(14-8-9-14)16(22)23-17(4,5)6/h12-14H,8-11H2,1-7H3,(H2,18,19,20).
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 326.49 g/mol, XLogP of 2.60, 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-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111002179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).