ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate

C20H37N5O4 — CID 111301719

IUPACethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1)CC(C)C
InChIInChI=1S/C20H37N5O4/c1-5-28-20(27)23-16(13-15(2)3)14-22-19(21-4)25-10-8-24(9-11-25)18(26)17-7-6-12-29-17/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,27)
InChIKeyBUQHPLPXWQYVRX-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.05
Rot. Bonds7

About ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate

ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate (PubChem CID 111301719) has the molecular formula C20H37N5O4 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate
PubChem CID111301719
Molecular FormulaC20H37N5O4
Molecular Weight411.55 g/mol
Exact Mass411.28
IUPAC Nameethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1)CC(C)C
InChIInChI=1S/C20H37N5O4/c1-5-28-20(27)23-16(13-15(2)3)14-22-19(21-4)25-10-8-24(9-11-25)18(26)17-7-6-12-29-17/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,27)
InChIKeyBUQHPLPXWQYVRX-UHFFFAOYSA-N
XLogP1.05
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302332
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111738314
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
3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111301028
tert-butyl N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111302942
N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300971
ethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111745924
N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide
CID 119131758
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300975

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate?
The IUPAC name of ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate (CID 111301719) is ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate is CCOC(=O)NC(CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1)CC(C)C.
What is the InChIKey of ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate?
The InChIKey is BUQHPLPXWQYVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O4/c1-5-28-20(27)23-16(13-15(2)3)14-22-19(21-4)25-10-8-24(9-11-25)18(26)17-7-6-12-29-17/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,27).
What are the key properties of ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate?
ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate has a molecular weight of 411.55 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 111301719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).