ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate

C17H34N4O2 — CID 111738314

IUPACethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N\C)N1CCC(C)(C)C1)CC(C)C
InChIInChI=1S/C17H34N4O2/c1-7-23-16(22)20-14(10-13(2)3)11-19-15(18-6)21-9-8-17(4,5)12-21/h13-14H,7-12H2,1-6H3,(H,18,19)(H,20,22)
InChIKeyGHATYTNMXKTYJS-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.45
Rot. Bonds6

About ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 111738314) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID111738314
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Nameethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N\C)N1CCC(C)(C)C1)CC(C)C
InChIInChI=1S/C17H34N4O2/c1-7-23-16(22)20-14(10-13(2)3)11-19-15(18-6)21-9-8-17(4,5)12-21/h13-14H,7-12H2,1-6H3,(H,18,19)(H,20,22)
InChIKeyGHATYTNMXKTYJS-UHFFFAOYSA-N
XLogP2.45
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.45
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'}

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Related Compounds

ethyl N-[4-methyl-1-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 109377550
ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate
CID 111301719
ethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111745924
ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate
CID 110945688
N-(2-ethylbutyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111996231
N-(2-ethylbutyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111996230
ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate
CID 111128443
ethyl N-[4-methyl-1-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 111962336
ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate
CID 111069550
N-(2-ethoxyethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738667
ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 111069549
N',3,3-trimethyl-N-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738685

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate (CID 111738314) is ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate is CCOC(=O)NC(CN/C(=N\C)N1CCC(C)(C)C1)CC(C)C.
What is the InChIKey of ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is GHATYTNMXKTYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-7-23-16(22)20-14(10-13(2)3)11-19-15(18-6)21-9-8-17(4,5)12-21/h13-14H,7-12H2,1-6H3,(H,18,19)(H,20,22).
What are the key properties of ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 326.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 111738314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).