3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C19H36N4O4S — CID 111397358

IUPAC3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H36N4O4S/c1-2-20-19(21-11-6-13-27-17-7-4-3-5-8-17)22-12-9-18(24)23-16-10-14-28(25,26)15-16/h16-17H,2-15H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyPLCBNECYBQTUJP-UHFFFAOYSA-N
MW416.59 g/mol
LogP0.97
Rot. Bonds10

About 3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 111397358) has the molecular formula C19H36N4O4S and a molecular weight of 416.59 g/mol. Its IUPAC name is 3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID111397358
Molecular FormulaC19H36N4O4S
Molecular Weight416.59 g/mol
Exact Mass416.25
IUPAC Name3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H36N4O4S/c1-2-20-19(21-11-6-13-27-17-7-4-3-5-8-17)22-12-9-18(24)23-16-10-14-28(25,26)15-16/h16-17H,2-15H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyPLCBNECYBQTUJP-UHFFFAOYSA-N
XLogP0.97
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141168
2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827751
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide
CID 111971238
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111397142
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide
CID 111891139
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111398237
3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110965403
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111398236
N-cyclopentyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129988
1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570521
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111397135

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 111397358) is 3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is CCN/C(=N\CCCOC1CCCCC1)NCCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is PLCBNECYBQTUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O4S/c1-2-20-19(21-11-6-13-27-17-7-4-3-5-8-17)22-12-9-18(24)23-16-10-14-28(25,26)15-16/h16-17H,2-15H2,1H3,(H,23,24)(H2,20,21,22).
What are the key properties of 3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 416.59 g/mol, XLogP of 0.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 111397358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).