tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate

C17H34N4O2 — CID 111826130

IUPACtert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate
SMILESCCN/C(=N\CCC(C)N(C)C(=O)OC(C)(C)C)N1CCCC1
InChIInChI=1S/C17H34N4O2/c1-7-18-15(21-12-8-9-13-21)19-11-10-14(2)20(6)16(22)23-17(3,4)5/h14H,7-13H2,1-6H3,(H,18,19)
InChIKeyLHKOBWDDCONAAM-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.69
Rot. Bonds5

About tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate

tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate (PubChem CID 111826130) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate
PubChem CID111826130
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Nametert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate
SMILESCCN/C(=N\CCC(C)N(C)C(=O)OC(C)(C)C)N1CCCC1
InChIInChI=1S/C17H34N4O2/c1-7-18-15(21-12-8-9-13-21)19-11-10-14(2)20(6)16(22)23-17(3,4)5/h14H,7-13H2,1-6H3,(H,18,19)
InChIKeyLHKOBWDDCONAAM-UHFFFAOYSA-N
XLogP2.69
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.69
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'}

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Related Compounds

tert-butyl N-ethyl-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]carbamate
CID 110956280
tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111779176
N-ethyl-N'-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolidine-1-carboximidamide
CID 110956270
ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163739
tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 110956629
N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110956103
tert-butyl N-[3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate
CID 111960643
tert-butyl N-[4-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111979080
N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955978
N'-[2-(tert-butylamino)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111758730
N-ethyl-N'-(5-methylhexyl)pyrrolidine-1-carboximidamide
CID 111790182
tert-butyl N-[2-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111729372

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate (CID 111826130) is tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate is CCN/C(=N\CCC(C)N(C)C(=O)OC(C)(C)C)N1CCCC1.
What is the InChIKey of tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate?
The InChIKey is LHKOBWDDCONAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-7-18-15(21-12-8-9-13-21)19-11-10-14(2)20(6)16(22)23-17(3,4)5/h14H,7-13H2,1-6H3,(H,18,19).
What are the key properties of tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate?
tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate has a molecular weight of 326.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 111826130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).