N-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride

C22H41FN2O4 — CID 134387390

IUPACN-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride
SMILESCC(C)(CCNC(=O)F)OCCC(C)(C)OCCC(=O)NC1CCCCCCC1
InChIInChI=1S/C22H41FN2O4/c1-21(2,13-15-24-20(23)27)29-17-14-22(3,4)28-16-12-19(26)25-18-10-8-6-5-7-9-11-18/h18H,5-17H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyBPMYNKTWBXXROS-UHFFFAOYSA-N
MW416.58 g/mol
LogP4.66
Rot. Bonds12

About N-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride

N-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride (PubChem CID 134387390) has the molecular formula C22H41FN2O4 and a molecular weight of 416.58 g/mol. Its IUPAC name is N-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride.

Molecular Properties

Compound NameN-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride
PubChem CID134387390
Molecular FormulaC22H41FN2O4
Molecular Weight416.58 g/mol
Exact Mass416.31
IUPAC NameN-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride
SMILESCC(C)(CCNC(=O)F)OCCC(C)(C)OCCC(=O)NC1CCCCCCC1
InChIInChI=1S/C22H41FN2O4/c1-21(2,13-15-24-20(23)27)29-17-14-22(3,4)28-16-12-19(26)25-18-10-8-6-5-7-9-11-18/h18H,5-17H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyBPMYNKTWBXXROS-UHFFFAOYSA-N
XLogP4.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.58
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-cycloheptyl-3-methoxypropanamide
CID 110839127
N-cycloheptyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604811
2-(1-amino-2-methylpropan-2-yl)oxy-N-cyclopentylacetamide
CID 65053009
N-[2-[3-(fluoromethoxy)-3-methylbutoxy]-2-methylpropyl]carbamoyl fluoride
CID 166716428
N-(2-cycloheptylethyl)-4-methyl-4-(3-methyl-3-phenylbutoxy)pentanamide
CID 167068116
N-cyclooctylbutanamide
CID 4614062
N'-cyclododecyl-N-(3-methylbutyl)butanediamide
CID 3884403
3-(carbamoylamino)-N-cyclohexylpropanamide
CID 47116358
N-cyclohexyl-2-ditert-butylphosphanylacetamide
CID 59080050
N-cyclohexylheptadecanamide;2,2-dimethylpropanal
CID 169187604
N-cycloheptyl-N'-cyclopentylpropanediamide
CID 108942189
(2R)-5-(cyclohexylamino)-2-methyl-5-oxopentanoic acid
CID 2200165

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride?
The IUPAC name of N-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride (CID 134387390) is N-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride.
What is the SMILES notation for N-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride?
The canonical SMILES for N-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride is CC(C)(CCNC(=O)F)OCCC(C)(C)OCCC(=O)NC1CCCCCCC1.
What is the InChIKey of N-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride?
The InChIKey is BPMYNKTWBXXROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41FN2O4/c1-21(2,13-15-24-20(23)27)29-17-14-22(3,4)28-16-12-19(26)25-18-10-8-6-5-7-9-11-18/h18H,5-17H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of N-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride?
N-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride has a molecular weight of 416.58 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-(cyclooctylamino)-3-oxopropoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl fluoride is sourced from PubChem (CID 134387390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).