tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide

C19H39IN4O3S — CID 109439304

IUPACtert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
SMILESCCN/C(=N\CCN(C)C(=O)OC(C)(C)C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H38N4O3S.HI/c1-7-20-17(21-12-13-23(6)18(24)26-19(3,4)5)22-15-10-9-11-16(14-15)27(25)8-2;/h15-16H,7-14H2,1-6H3,(H2,20,21,22);1H
InChIKeyBPGVTZGZFKWGMG-UHFFFAOYSA-N
MW530.52 g/mol
LogP3.11
Rot. Bonds7

About tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide

tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide (PubChem CID 109439304) has the molecular formula C19H39IN4O3S and a molecular weight of 530.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
PubChem CID109439304
Molecular FormulaC19H39IN4O3S
Molecular Weight530.52 g/mol
Exact Mass530.18
IUPAC Nametert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
SMILESCCN/C(=N\CCN(C)C(=O)OC(C)(C)C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H38N4O3S.HI/c1-7-20-17(21-12-13-23(6)18(24)26-19(3,4)5)22-15-10-9-11-16(14-15)27(25)8-2;/h15-16H,7-14H2,1-6H3,(H2,20,21,22);1H
InChIKeyBPGVTZGZFKWGMG-UHFFFAOYSA-N
XLogP3.11
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 53.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide with MolForge

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Related Compounds

tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109439579
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109438506
tert-butyl N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate
CID 111190918
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 109438003
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109438081
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 109440141
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide
CID 109440264
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 110991852
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109437114

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide (CID 109439304) is tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide is CCN/C(=N\CCN(C)C(=O)OC(C)(C)C)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide?
The InChIKey is BPGVTZGZFKWGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O3S.HI/c1-7-20-17(21-12-13-23(6)18(24)26-19(3,4)5)22-15-10-9-11-16(14-15)27(25)8-2;/h15-16H,7-14H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide has a molecular weight of 530.52 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 109439304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).