ethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate

C18H31ClN4O3S — CID 111702300

IUPACethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCC(CC(C)C)NC(=O)OCC
InChIInChI=1S/C18H31ClN4O3S/c1-5-20-17(22-11-14(24)15-7-8-16(19)27-15)21-10-13(9-12(3)4)23-18(25)26-6-2/h7-8,12-14,24H,5-6,9-11H2,1-4H3,(H,23,25)(H2,20,21,22)
InChIKeyMPRMWAOQIRJSFM-UHFFFAOYSA-N
MW418.99 g/mol
LogP3.15
Rot. Bonds10

About ethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 111702300) has the molecular formula C18H31ClN4O3S and a molecular weight of 418.99 g/mol. Its IUPAC name is ethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID111702300
Molecular FormulaC18H31ClN4O3S
Molecular Weight418.99 g/mol
Exact Mass418.18
IUPAC Nameethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCC(CC(C)C)NC(=O)OCC
InChIInChI=1S/C18H31ClN4O3S/c1-5-20-17(22-11-14(24)15-7-8-16(19)27-15)21-10-13(9-12(3)4)23-18(25)26-6-2/h7-8,12-14,24H,5-6,9-11H2,1-4H3,(H,23,25)(H2,20,21,22)
InChIKeyMPRMWAOQIRJSFM-UHFFFAOYSA-N
XLogP3.15
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 53.15
H-Bond Donors ≤ 54
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

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 111494994
ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111701787
ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 110970675
ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111228612
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111990094
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111702643
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111501898
2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111702250
ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 109428693
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111701801
ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111928394
ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111617262

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate (CID 111702300) is ethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate is CCN/C(=N\CC(O)c1ccc(Cl)s1)NCC(CC(C)C)NC(=O)OCC.
What is the InChIKey of ethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is MPRMWAOQIRJSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN4O3S/c1-5-20-17(22-11-14(24)15-7-8-16(19)27-15)21-10-13(9-12(3)4)23-18(25)26-6-2/h7-8,12-14,24H,5-6,9-11H2,1-4H3,(H,23,25)(H2,20,21,22).
What are the key properties of ethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 418.99 g/mol, XLogP of 3.15, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 111702300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).