tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide

C19H39IN4O3 — CID 111979080

IUPACtert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
SMILESCCN/C(=N\CCC(C)N(C)C(=O)OC(C)(C)C)NC1CCC(O)CC1.I
InChIInChI=1S/C19H38N4O3.HI/c1-7-20-17(22-15-8-10-16(24)11-9-15)21-13-12-14(2)23(6)18(25)26-19(3,4)5;/h14-16,24H,7-13H2,1-6H3,(H2,20,21,22);1H
InChIKeyHZLDQEBZOYDLHU-UHFFFAOYSA-N
MW498.45 g/mol
LogP3.11
Rot. Bonds6

About tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide

tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide (PubChem CID 111979080) has the molecular formula C19H39IN4O3 and a molecular weight of 498.45 g/mol. Its IUPAC name is tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
PubChem CID111979080
Molecular FormulaC19H39IN4O3
Molecular Weight498.45 g/mol
Exact Mass498.21
IUPAC Nametert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
SMILESCCN/C(=N\CCC(C)N(C)C(=O)OC(C)(C)C)NC1CCC(O)CC1.I
InChIInChI=1S/C19H38N4O3.HI/c1-7-20-17(22-15-8-10-16(24)11-9-15)21-13-12-14(2)23(6)18(25)26-19(3,4)5;/h14-16,24H,7-13H2,1-6H3,(H2,20,21,22);1H
InChIKeyHZLDQEBZOYDLHU-UHFFFAOYSA-N
XLogP3.11
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 53.11
H-Bond Donors ≤ 53
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-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide with MolForge

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Related Compounds

tert-butyl N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate
CID 111190918
tert-butyl N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-propylcarbamate
CID 109391676
1-ethyl-3-(4-hydroxycyclohexyl)-2-(3-methylbutyl)guanidine
CID 111190548
3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111190417
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 110991852
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110988783
tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate
CID 111826130
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]carbamate
CID 110992747
tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate
CID 111826537
tert-butyl 3-[[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465293
tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111916219
N-tert-butyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111189663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide (CID 111979080) is tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide is CCN/C(=N\CCC(C)N(C)C(=O)OC(C)(C)C)NC1CCC(O)CC1.I.
What is the InChIKey of tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
The InChIKey is HZLDQEBZOYDLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O3.HI/c1-7-20-17(22-15-8-10-16(24)11-9-15)21-13-12-14(2)23(6)18(25)26-19(3,4)5;/h14-16,24H,7-13H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide has a molecular weight of 498.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111979080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).