tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide

C16H35IN4O2 — CID 111757918

IUPACtert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide
SMILESCCC(CC)(CN=C(N(C)C)N(C)C)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H34N4O2.HI/c1-10-16(11-2,18-14(21)22-15(3,4)5)12-17-13(19(6)7)20(8)9;/h10-12H2,1-9H3,(H,18,21);1H
InChIKeyNGHMZMSTOPKUOA-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide

tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide (PubChem CID 111757918) has the molecular formula C16H35IN4O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide
PubChem CID111757918
Molecular FormulaC16H35IN4O2
Molecular Weight442.39 g/mol
Exact Mass442.18
IUPAC Nametert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide
SMILESCCC(CC)(CN=C(N(C)C)N(C)C)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H34N4O2.HI/c1-10-16(11-2,18-14(21)22-15(3,4)5)12-17-13(19(6)7)20(8)9;/h10-12H2,1-9H3,(H,18,21);1H
InChIKeyNGHMZMSTOPKUOA-UHFFFAOYSA-N
XLogP3.17
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
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-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111757891
tert-butyl N-[3-(hydroxymethyl)pentan-3-yl]carbamate
CID 62517962
tert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111771019
tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate
CID 131125544
tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide
CID 110027000
tert-butyl N-[3-[(2,2-dimethylpropylamino)methyl]pentan-3-yl]carbamate
CID 103714780
tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111498068
tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111757914
tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111757923
tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111772206
2-[[2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propanoic acid
CID 107251605
tert-butyl N-[2-[bis(dimethylamino)methylideneamino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377978

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide (CID 111757918) is tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide is CCC(CC)(CN=C(N(C)C)N(C)C)NC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide?
The InChIKey is NGHMZMSTOPKUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2.HI/c1-10-16(11-2,18-14(21)22-15(3,4)5)12-17-13(19(6)7)20(8)9;/h10-12H2,1-9H3,(H,18,21);1H.
What are the key properties of tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide?
tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide has a molecular weight of 442.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111757918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).