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

C17H36IN5O2 — CID 111757718

IUPACtert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/CC(C)(C)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C17H35N5O2.HI/c1-7-22-10-8-9-13(22)11-19-14(18)20-12-17(5,6)21-15(23)24-16(2,3)4;/h13H,7-12H2,1-6H3,(H,21,23)(H3,18,19,20);1H
InChIKeyNCYDWQDIBOQLGI-UHFFFAOYSA-N
MW469.41 g/mol
LogP2.30
Rot. Bonds6

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

tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide (PubChem CID 111757718) has the molecular formula C17H36IN5O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
PubChem CID111757718
Molecular FormulaC17H36IN5O2
Molecular Weight469.41 g/mol
Exact Mass469.19
IUPAC Nametert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/CC(C)(C)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C17H35N5O2.HI/c1-7-22-10-8-9-13(22)11-19-14(18)20-12-17(5,6)21-15(23)24-16(2,3)4;/h13H,7-12H2,1-6H3,(H,21,23)(H3,18,19,20);1H
InChIKeyNCYDWQDIBOQLGI-UHFFFAOYSA-N
XLogP2.30
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 52.30
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'}

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Related Compounds

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1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
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2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-propylacetamide
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methyl N-[4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
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ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
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tert-butyl N-[1-[[amino-(tert-butylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate
CID 111757731
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbutanamide
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2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
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tert-butyl 3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide (CID 111757718) is tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide is CCN1CCCC1CN/C(N)=N/CC(C)(C)NC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The InChIKey is NCYDWQDIBOQLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2.HI/c1-7-22-10-8-9-13(22)11-19-14(18)20-12-17(5,6)21-15(23)24-16(2,3)4;/h13H,7-12H2,1-6H3,(H,21,23)(H3,18,19,20);1H.
What are the key properties of tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide has a molecular weight of 469.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111757718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).