tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide

C18H31IN4O2 — CID 111808773

IUPACtert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC(C)CN(C)C(=O)OC(C)(C)C)c1.I
InChIInChI=1S/C18H30N4O2.HI/c1-13-8-7-9-15(10-13)21-16(19)20-11-14(2)12-22(6)17(23)24-18(3,4)5;/h7-10,14H,11-12H2,1-6H3,(H3,19,20,21);1H
InChIKeyTWZOQQAIVJEZHA-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.84
Rot. Bonds5

About tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide

tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (PubChem CID 111808773) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
PubChem CID111808773
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Nametert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC(C)CN(C)C(=O)OC(C)(C)C)c1.I
InChIInChI=1S/C18H30N4O2.HI/c1-13-8-7-9-15(10-13)21-16(19)20-11-14(2)12-22(6)17(23)24-18(3,4)5;/h7-10,14H,11-12H2,1-6H3,(H3,19,20,21);1H
InChIKeyTWZOQQAIVJEZHA-UHFFFAOYSA-N
XLogP3.84
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
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-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 111808804
tert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111808767
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
CID 111911361
tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 111808792
tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate
CID 111816182
tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111757923
3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068179
tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117817
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111118023
(2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 25417717
2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111029219

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (CID 111808773) is tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide is Cc1cccc(N/C(N)=N/CC(C)CN(C)C(=O)OC(C)(C)C)c1.I.
What is the InChIKey of tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The InChIKey is TWZOQQAIVJEZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-13-8-7-9-15(10-13)21-16(19)20-11-14(2)12-22(6)17(23)24-18(3,4)5;/h7-10,14H,11-12H2,1-6H3,(H3,19,20,21);1H.
What are the key properties of tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111808773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).