ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate

C13H17FN2O2 — CID 3880683

IUPACethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate
SMILESCCC/N=C(/NC(=O)c1ccc(F)cc1)OCC
InChIInChI=1S/C13H17FN2O2/c1-3-9-15-13(18-4-2)16-12(17)10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,15,16,17)
InChIKeyVWASAWNQOODGKR-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.36
Rot. Bonds4

About ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate

ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate (PubChem CID 3880683) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate.

Molecular Properties

Compound Nameethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate
PubChem CID3880683
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Nameethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate
SMILESCCC/N=C(/NC(=O)c1ccc(F)cc1)OCC
InChIInChI=1S/C13H17FN2O2/c1-3-9-15-13(18-4-2)16-12(17)10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,15,16,17)
InChIKeyVWASAWNQOODGKR-UHFFFAOYSA-N
XLogP2.36
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
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-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
CID 7412384
ethyl N'-butyl-N-(4-methylbenzoyl)carbamimidate
CID 4035465
2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate
CID 42665461
ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate
CID 7256758
2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methoxypropyl)carbamimidate
CID 7360519
ethyl N'-(cyclopropylmethyl)-N-(4-methylbenzoyl)carbamimidate
CID 7263415
propyl N'-hexyl-N-(4-methylbenzoyl)carbamimidate
CID 7238238
ethyl 2-[(4-fluorobenzoyl)amino]-2-hydroxyacetate
CID 122388095
propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate
CID 4647403
2-ethoxyethyl N-(3,4-dichlorobenzoyl)-N'-propylcarbamimidate
CID 7237354
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate
CID 19166851
2-ethoxyethyl N'-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidate
CID 7416243

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate?
The IUPAC name of ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate (CID 3880683) is ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate.
What is the SMILES notation for ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate?
The canonical SMILES for ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate is CCC/N=C(/NC(=O)c1ccc(F)cc1)OCC.
What is the InChIKey of ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate?
The InChIKey is VWASAWNQOODGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-3-9-15-13(18-4-2)16-12(17)10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate?
ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate has a molecular weight of 252.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate is sourced from PubChem (CID 3880683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).