tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate

C17H34N4O2 — CID 111256095

IUPACtert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)NC1CCC(C)CC1
InChIInChI=1S/C17H34N4O2/c1-13-7-9-14(10-8-13)20-15(18-5)19-11-12-21(6)16(22)23-17(2,3)4/h13-14H,7-12H2,1-6H3,(H2,18,19,20)
InChIKeyYUTGEZIDRZDJCH-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.60
Rot. Bonds4

About tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111256095) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate
PubChem CID111256095
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Nametert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)NC1CCC(C)CC1
InChIInChI=1S/C17H34N4O2/c1-13-7-9-14(10-8-13)20-15(18-5)19-11-12-21(6)16(22)23-17(2,3)4/h13-14H,7-12H2,1-6H3,(H2,18,19,20)
InChIKeyYUTGEZIDRZDJCH-UHFFFAOYSA-N
XLogP2.60
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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-methyl-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111529092
tert-butyl N-methyl-N-[2-[(4-methylcyclohexyl)amino]ethyl]carbamate
CID 103698952
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 111117828
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117827
tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109439579
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 110936782
tert-butyl N-methyl-N-[2-[(3-methylcyclopentyl)amino]ethyl]carbamate
CID 103698942
tert-butyl N-methyl-N-[3-[(4-methylcyclohexyl)amino]propyl]carbamate
CID 103699070
tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111406449
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
CID 110992169
1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111783409
tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111385196

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate (CID 111256095) is tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCN(C)C(=O)OC(C)(C)C)NC1CCC(C)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is YUTGEZIDRZDJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-13-7-9-14(10-8-13)20-15(18-5)19-11-12-21(6)16(22)23-17(2,3)4/h13-14H,7-12H2,1-6H3,(H2,18,19,20).
What are the key properties of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 326.49 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111256095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).