2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate

C17H25FN2O2 — CID 42665461

IUPAC2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate
SMILESCC(C)CC/N=C(/NC(=O)c1ccc(F)cc1)OCC(C)C
InChIInChI=1S/C17H25FN2O2/c1-12(2)9-10-19-17(22-11-13(3)4)20-16(21)14-5-7-15(18)8-6-14/h5-8,12-13H,9-11H2,1-4H3,(H,19,20,21)
InChIKeyJZNCIRCRFYCVTH-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.63
Rot. Bonds6

About 2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate

2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate (PubChem CID 42665461) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate.

Molecular Properties

Compound Name2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate
PubChem CID42665461
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate
SMILESCC(C)CC/N=C(/NC(=O)c1ccc(F)cc1)OCC(C)C
InChIInChI=1S/C17H25FN2O2/c1-12(2)9-10-19-17(22-11-13(3)4)20-16(21)14-5-7-15(18)8-6-14/h5-8,12-13H,9-11H2,1-4H3,(H,19,20,21)
InChIKeyJZNCIRCRFYCVTH-UHFFFAOYSA-N
XLogP3.63
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.63
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

2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methoxypropyl)carbamimidate
CID 7360519
ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate
CID 3880683
2-methylpropyl N-(furan-2-carbonyl)-N'-(3-methylbutyl)carbamimidate
CID 7297610
ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
CID 7412384
propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate
CID 4647403
2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate
CID 42665445
ethyl N'-butyl-N-(4-methylbenzoyl)carbamimidate
CID 4035465
4-(4-fluorophenoxy)-N-[(2R)-5-methylhexan-2-yl]benzamide
CID 25440540
N'-(4-fluorobenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 4927856
2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate
CID 7218787
1-(4-fluorophenyl)-2-(2-methylpropoxy)propan-1-one
CID 43798747
2-methylpropyl N'-butan-2-yl-N-(3-methylbenzoyl)carbamimidate
CID 46126214

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate?
The IUPAC name of 2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate (CID 42665461) is 2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate.
What is the SMILES notation for 2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate?
The canonical SMILES for 2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate is CC(C)CC/N=C(/NC(=O)c1ccc(F)cc1)OCC(C)C.
What is the InChIKey of 2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate?
The InChIKey is JZNCIRCRFYCVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-12(2)9-10-19-17(22-11-13(3)4)20-16(21)14-5-7-15(18)8-6-14/h5-8,12-13H,9-11H2,1-4H3,(H,19,20,21).
What are the key properties of 2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate?
2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate has a molecular weight of 308.40 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate is sourced from PubChem (CID 42665461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).