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

C14H31IN4O2 — CID 111808767

IUPACtert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESCC(C/N=C(\N)NC(C)C)CN(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C14H30N4O2.HI/c1-10(2)17-12(15)16-8-11(3)9-18(7)13(19)20-14(4,5)6;/h10-11H,8-9H2,1-7H3,(H3,15,16,17);1H
InChIKeyFXAZJNAQLRRGAK-UHFFFAOYSA-N
MW414.33 g/mol
LogP2.42
Rot. Bonds5

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

tert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (PubChem CID 111808767) has the molecular formula C14H31IN4O2 and a molecular weight of 414.33 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
PubChem CID111808767
Molecular FormulaC14H31IN4O2
Molecular Weight414.33 g/mol
Exact Mass414.15
IUPAC Nametert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESCC(C/N=C(\N)NC(C)C)CN(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C14H30N4O2.HI/c1-10(2)17-12(15)16-8-11(3)9-18(7)13(19)20-14(4,5)6;/h10-11H,8-9H2,1-7H3,(H3,15,16,17);1H
InChIKeyFXAZJNAQLRRGAK-UHFFFAOYSA-N
XLogP2.42
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 52.42
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-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117817
tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 111808764
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111808773
tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111779176
tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117825
tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 111808792
tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 111808804
tert-butyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate
CID 91279128
ethyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 10682716
methyl 2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 86646376
tert-butyl N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methylcarbamate
CID 75834024
tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (CID 111808767) is tert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide is CC(C/N=C(\N)NC(C)C)CN(C)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The InChIKey is FXAZJNAQLRRGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2.HI/c1-10(2)17-12(15)16-8-11(3)9-18(7)13(19)20-14(4,5)6;/h10-11H,8-9H2,1-7H3,(H3,15,16,17);1H.
What are the key properties of tert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide has a molecular weight of 414.33 g/mol, XLogP of 2.42, 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-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111808767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).