tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate

C21H40N4O3S — CID 109437031

IUPACtert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2CCCCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H40N4O3S/c1-6-29(27)18-12-9-10-16(14-18)24-19(22-5)23-15-17-11-7-8-13-25(17)20(26)28-21(2,3)4/h16-18H,6-15H2,1-5H3,(H2,22,23,24)
InChIKeyKRBNUSBBZLJBIT-UHFFFAOYSA-N
MW428.64 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 109437031) has the molecular formula C21H40N4O3S and a molecular weight of 428.64 g/mol. Its IUPAC name is tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID109437031
Molecular FormulaC21H40N4O3S
Molecular Weight428.64 g/mol
Exact Mass428.28
IUPAC Nametert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2CCCCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H40N4O3S/c1-6-29(27)18-12-9-10-16(14-18)24-19(22-5)23-15-17-11-7-8-13-25(17)20(26)28-21(2,3)4/h16-18H,6-15H2,1-5H3,(H2,22,23,24)
InChIKeyKRBNUSBBZLJBIT-UHFFFAOYSA-N
XLogP3.02
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109438378
1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437753
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437671
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide
CID 109439416
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 109438339
tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109439579
tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 109440141
1-[(4-ethylcyclohexyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440066
tert-butyl 2-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110943891
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438423
tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
CID 110980603
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 109437031) is tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate is CCS(=O)C1CCCC(N/C(=N/C)NCC2CCCCN2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is KRBNUSBBZLJBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3S/c1-6-29(27)18-12-9-10-16(14-18)24-19(22-5)23-15-17-11-7-8-13-25(17)20(26)28-21(2,3)4/h16-18H,6-15H2,1-5H3,(H2,22,23,24).
What are the key properties of tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 428.64 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 109437031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).