ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate

C18H33N5O3 — CID 109428693

IUPACethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(CC(C)C)NC(=O)OCC
InChIInChI=1S/C18H33N5O3/c1-7-19-17(21-11-16-22-13(5)14(6)26-16)20-10-15(9-12(3)4)23-18(24)25-8-2/h12,15H,7-11H2,1-6H3,(H,23,24)(H2,19,20,21)
InChIKeyXYEJSUIKRXKAKW-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.51
Rot. Bonds9

About ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 109428693) has the molecular formula C18H33N5O3 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID109428693
Molecular FormulaC18H33N5O3
Molecular Weight367.49 g/mol
Exact Mass367.26
IUPAC Nameethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(CC(C)C)NC(=O)OCC
InChIInChI=1S/C18H33N5O3/c1-7-19-17(21-11-16-22-13(5)14(6)26-16)20-10-15(9-12(3)4)23-18(24)25-8-2/h12,15H,7-11H2,1-6H3,(H,23,24)(H2,19,20,21)
InChIKeyXYEJSUIKRXKAKW-UHFFFAOYSA-N
XLogP2.51
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.51
H-Bond Donors ≤ 53
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

ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 110970675
N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928557
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 109428640
ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111617262
1-[2-(diethylamino)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432488
tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886010
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
CID 111718218
3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109428698
3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide
CID 109429881
1-[2-[cyclopropyl(methyl)amino]propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430487
1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111937470
ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111228612

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate (CID 109428693) is ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate is CCN/C(=N\Cc1nc(C)c(C)o1)NCC(CC(C)C)NC(=O)OCC.
What is the InChIKey of ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is XYEJSUIKRXKAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O3/c1-7-19-17(21-11-16-22-13(5)14(6)26-16)20-10-15(9-12(3)4)23-18(24)25-8-2/h12,15H,7-11H2,1-6H3,(H,23,24)(H2,19,20,21).
What are the key properties of ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 367.49 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 109428693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).