ethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate

C20H31FN2O5 — CID 176700697

IUPACethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate
SMILESC=CC(=O)NCC(C)OC(=O)NCCOCCOc1cc(F)ccc1C.CC
InChIInChI=1S/C18H25FN2O5.C2H6/c1-4-17(22)21-12-14(3)26-18(23)20-7-8-24-9-10-25-16-11-15(19)6-5-13(16)2;1-2/h4-6,11,14H,1,7-10,12H2,2-3H3,(H,20,23)(H,21,22);1-2H3
InChIKeyYNKJGKLWCUUUMJ-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.97
Rot. Bonds11

About ethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate

ethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate (PubChem CID 176700697) has the molecular formula C20H31FN2O5 and a molecular weight of 398.48 g/mol. Its IUPAC name is ethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nameethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate
PubChem CID176700697
Molecular FormulaC20H31FN2O5
Molecular Weight398.48 g/mol
Exact Mass398.22
IUPAC Nameethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate
SMILESC=CC(=O)NCC(C)OC(=O)NCCOCCOc1cc(F)ccc1C.CC
InChIInChI=1S/C18H25FN2O5.C2H6/c1-4-17(22)21-12-14(3)26-18(23)20-7-8-24-9-10-25-16-11-15(19)6-5-13(16)2;1-2/h4-6,11,14H,1,7-10,12H2,2-3H3,(H,20,23)(H,21,22);1-2H3
InChIKeyYNKJGKLWCUUUMJ-UHFFFAOYSA-N
XLogP2.97
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(prop-2-enoylamino)ethyl N-[2-[2-(2-ethyl-5-fluorophenoxy)ethoxy]ethyl]carbamate
CID 176700578
tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;ethane
CID 176700845
(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen
CID 176700782
(1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate
CID 176700276
[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate
CID 176701164
ethane;N-[[1-(5-fluoro-2-methylphenoxy)cyclobutyl]methyl]prop-2-enamide
CID 176701392
3,3-difluoro-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]cyclobutane-1-carboxamide
CID 176700307
3,3-difluoro-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]cyclobutane-1-carboxamide;ethane
CID 176701242
[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate
CID 176700696
N-[2-(5-fluoro-2-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 102986518
5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
CID 166174887
N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid
CID 2922848

Frequently Asked Questions

What is the IUPAC name of ethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate?
The IUPAC name of ethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate (CID 176700697) is ethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for ethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for ethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate is C=CC(=O)NCC(C)OC(=O)NCCOCCOc1cc(F)ccc1C.CC.
What is the InChIKey of ethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate?
The InChIKey is YNKJGKLWCUUUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O5.C2H6/c1-4-17(22)21-12-14(3)26-18(23)20-7-8-24-9-10-25-16-11-15(19)6-5-13(16)2;1-2/h4-6,11,14H,1,7-10,12H2,2-3H3,(H,20,23)(H,21,22);1-2H3.
What are the key properties of ethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate?
ethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate has a molecular weight of 398.48 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 176700697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).