2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate

C21H34FN3O3 — CID 7349979

IUPAC2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate
SMILESCCOCCO/C(=N\[C@H](C)CCCN(CC)CC)NC(=O)c1cccc(F)c1
InChIInChI=1S/C21H34FN3O3/c1-5-25(6-2)13-9-10-17(4)23-21(28-15-14-27-7-3)24-20(26)18-11-8-12-19(22)16-18/h8,11-12,16-17H,5-7,9-10,13-15H2,1-4H3,(H,23,24,26)/t17-/m1/s1
InChIKeyRSDAECXABLPTGX-QGZVFWFLSA-N
MW395.52 g/mol
LogP3.48
Rot. Bonds12

About 2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate

2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate (PubChem CID 7349979) has the molecular formula C21H34FN3O3 and a molecular weight of 395.52 g/mol. Its IUPAC name is 2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate.

Molecular Properties

Compound Name2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate
PubChem CID7349979
Molecular FormulaC21H34FN3O3
Molecular Weight395.52 g/mol
Exact Mass395.26
IUPAC Name2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate
SMILESCCOCCO/C(=N\[C@H](C)CCCN(CC)CC)NC(=O)c1cccc(F)c1
InChIInChI=1S/C21H34FN3O3/c1-5-25(6-2)13-9-10-17(4)23-21(28-15-14-27-7-3)24-20(26)18-11-8-12-19(22)16-18/h8,11-12,16-17H,5-7,9-10,13-15H2,1-4H3,(H,23,24,26)/t17-/m1/s1
InChIKeyRSDAECXABLPTGX-QGZVFWFLSA-N
XLogP3.48
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
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-methoxyethyl N'-[(2S)-5-(diethylamino)pentan-2-yl]-N-(2-fluorobenzoyl)carbamimidate
CID 7249897
propyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate
CID 7418573
2-methoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(furan-2-carbonyl)carbamimidate
CID 7338343
propyl N-(2-chlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate
CID 7297073
2-ethoxyethyl N-(3-methoxybenzoyl)-N'-(3-methylbutyl)carbamimidate
CID 7338069
methyl N-(2-chlorobenzoyl)-N'-[5-(diethylamino)pentan-2-yl]carbamimidate
CID 4551704
[(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium
CID 7495264
2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7296539
propyl N'-benzyl-N-(3-fluorobenzoyl)carbamimidate
CID 4131696
2-ethoxyethyl N-(4-methoxybenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7296851
N-[(2S)-5-(diethylamino)pentan-2-yl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 52510543
propyl 2-[(3-fluorobenzoyl)amino]propanoate
CID 6422568

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate?
The IUPAC name of 2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate (CID 7349979) is 2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate.
What is the SMILES notation for 2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate?
The canonical SMILES for 2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate is CCOCCO/C(=N\[C@H](C)CCCN(CC)CC)NC(=O)c1cccc(F)c1.
What is the InChIKey of 2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate?
The InChIKey is RSDAECXABLPTGX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H34FN3O3/c1-5-25(6-2)13-9-10-17(4)23-21(28-15-14-27-7-3)24-20(26)18-11-8-12-19(22)16-18/h8,11-12,16-17H,5-7,9-10,13-15H2,1-4H3,(H,23,24,26)/t17-/m1/s1.
What are the key properties of 2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate?
2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate has a molecular weight of 395.52 g/mol, XLogP of 3.48, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate is sourced from PubChem (CID 7349979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).