ethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C17H25FN2O4 — CID 46456848

IUPACethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)NCCCOc1ccccc1F)C(C)C
InChIInChI=1S/C17H25FN2O4/c1-4-23-17(22)20-15(12(2)3)16(21)19-10-7-11-24-14-9-6-5-8-13(14)18/h5-6,8-9,12,15H,4,7,10-11H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyIOAAGRKERYPGQV-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.48
Rot. Bonds9

About ethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 46456848) has the molecular formula C17H25FN2O4 and a molecular weight of 340.40 g/mol. Its IUPAC name is ethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID46456848
Molecular FormulaC17H25FN2O4
Molecular Weight340.40 g/mol
Exact Mass340.18
IUPAC Nameethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)NCCCOc1ccccc1F)C(C)C
InChIInChI=1S/C17H25FN2O4/c1-4-23-17(22)20-15(12(2)3)16(21)19-10-7-11-24-14-9-6-5-8-13(14)18/h5-6,8-9,12,15H,4,7,10-11H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyIOAAGRKERYPGQV-UHFFFAOYSA-N
XLogP2.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-fluorophenoxy)ethyl]-2-methylpropanamide
CID 110478459
(2R)-2-amino-N-[2-(2-fluorophenoxy)ethyl]propanamide;hydrochloride
CID 119266845
(2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]-4-methylpentanamide
CID 110482461
1-[2-(2-fluorophenoxy)ethyl]-3-pentylurea
CID 112970219
2-amino-N-[3-(2,4-difluorophenoxy)propyl]propanamide
CID 112509123
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55650040
(2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide
CID 110482734
(2S)-2-(2-fluorophenoxy)-N-(3-methoxypropyl)butanamide
CID 40747099
2-(2-fluorophenoxy)ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903355
N-(1-amino-4-methylpentan-2-yl)-4-(2-fluorophenoxy)butanamide
CID 119587842
ethyl N-[2-(4-butan-2-yloxy-2-fluorophenoxy)ethyl]carbamate
CID 19816524

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 46456848) is ethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)NC(C(=O)NCCCOc1ccccc1F)C(C)C.
What is the InChIKey of ethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IOAAGRKERYPGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O4/c1-4-23-17(22)20-15(12(2)3)16(21)19-10-7-11-24-14-9-6-5-8-13(14)18/h5-6,8-9,12,15H,4,7,10-11H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of ethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 340.40 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46456848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).