tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C19H38N4O3S — CID 109440141

IUPACtert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESCCN(CCN/C(=N\C)NC1CCCC(S(=O)CC)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H38N4O3S/c1-7-23(18(24)26-19(3,4)5)13-12-21-17(20-6)22-15-10-9-11-16(14-15)27(25)8-2/h15-16H,7-14H2,1-6H3,(H2,20,21,22)
InChIKeyQKYNMLPEUVAOEH-UHFFFAOYSA-N
MW402.61 g/mol
LogP2.49
Rot. Bonds7

About tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 109440141) has the molecular formula C19H38N4O3S and a molecular weight of 402.61 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID109440141
Molecular FormulaC19H38N4O3S
Molecular Weight402.61 g/mol
Exact Mass402.27
IUPAC Nametert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESCCN(CCN/C(=N\C)NC1CCCC(S(=O)CC)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H38N4O3S/c1-7-23(18(24)26-19(3,4)5)13-12-21-17(20-6)22-15-10-9-11-16(14-15)27(25)8-2/h15-16H,7-14H2,1-6H3,(H2,20,21,22)
InChIKeyQKYNMLPEUVAOEH-UHFFFAOYSA-N
XLogP2.49
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 52.49
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'}

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Related Compounds

tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109439579
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111318584
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109437031
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
tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 109439304
1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620
1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436867
propan-2-yl 3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 109436973
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-[(4-ethylcyclohexyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440066

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 109440141) is tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate is CCN(CCN/C(=N\C)NC1CCCC(S(=O)CC)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is QKYNMLPEUVAOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O3S/c1-7-23(18(24)26-19(3,4)5)13-12-21-17(20-6)22-15-10-9-11-16(14-15)27(25)8-2/h15-16H,7-14H2,1-6H3,(H2,20,21,22).
What are the key properties of tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 402.61 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 109440141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).