tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide

C18H31IN4O2 — CID 111757740

IUPACtert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CC(C)(C)NC(=O)OC(C)(C)C)cc1.I
InChIInChI=1S/C18H30N4O2.HI/c1-7-13-8-10-14(11-9-13)21-15(19)20-12-18(5,6)22-16(23)24-17(2,3)4;/h8-11H,7,12H2,1-6H3,(H,22,23)(H3,19,20,21);1H
InChIKeyOAIDQRVNCJEGMR-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.90
Rot. Bonds5

About tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide

tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide (PubChem CID 111757740) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
PubChem CID111757740
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Nametert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CC(C)(C)NC(=O)OC(C)(C)C)cc1.I
InChIInChI=1S/C18H30N4O2.HI/c1-7-13-8-10-14(11-9-13)21-15(19)20-12-18(5,6)22-16(23)24-17(2,3)4;/h8-11H,7,12H2,1-6H3,(H,22,23)(H3,19,20,21);1H
InChIKeyOAIDQRVNCJEGMR-UHFFFAOYSA-N
XLogP3.90
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

tert-butyl N-[1-[[amino-(tert-butylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate
CID 111757731
2-(2-ethyl-2-hydroxybutyl)-1-(4-ethylphenyl)guanidine
CID 111089067
tert-butyl N-[2-(4-ethylanilino)-2-oxoethoxy]carbamate
CID 172690542
tert-butyl 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063013
tert-butyl N-[2-methyl-1-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111757784
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
tert-butyl N-[6-(4-ethylanilino)pyridazin-3-yl]carbamate
CID 113046746
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111757923
tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate
CID 7988138
N-[2-[[amino-(4-ethylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027931
methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 111086128

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide (CID 111757740) is tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide is CCc1ccc(N/C(N)=N/CC(C)(C)NC(=O)OC(C)(C)C)cc1.I.
What is the InChIKey of tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The InChIKey is OAIDQRVNCJEGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-7-13-8-10-14(11-9-13)21-15(19)20-12-18(5,6)22-16(23)24-17(2,3)4;/h8-11H,7,12H2,1-6H3,(H,22,23)(H3,19,20,21);1H.
What are the key properties of tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111757740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).