tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine

C21H39FN2O3 — CID 169112622

IUPACtert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine
SMILESCCN(CC(C)C)C(=O)OC(C)(C)C.CN(C)CCOC1=C(F)CCC=C1
InChIInChI=1S/C11H23NO2.C10H16FNO/c1-7-12(8-9(2)3)10(13)14-11(4,5)6;1-12(2)7-8-13-10-6-4-3-5-9(10)11/h9H,7-8H2,1-6H3;4,6H,3,5,7-8H2,1-2H3
InChIKeyZIVTXSKCWVUMRN-UHFFFAOYSA-N
MW386.55 g/mol
LogP5.00
Rot. Bonds7

About tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine

tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine (PubChem CID 169112622) has the molecular formula C21H39FN2O3 and a molecular weight of 386.55 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine
PubChem CID169112622
Molecular FormulaC21H39FN2O3
Molecular Weight386.55 g/mol
Exact Mass386.29
IUPAC Nametert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine
SMILESCCN(CC(C)C)C(=O)OC(C)(C)C.CN(C)CCOC1=C(F)CCC=C1
InChIInChI=1S/C11H23NO2.C10H16FNO/c1-7-12(8-9(2)3)10(13)14-11(4,5)6;1-12(2)7-8-13-10-6-4-3-5-9(10)11/h9H,7-8H2,1-6H3;4,6H,3,5,7-8H2,1-2H3
InChIKeyZIVTXSKCWVUMRN-UHFFFAOYSA-N
XLogP5.00
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(4-fluorocyclohexa-2,4-dien-1-yl)oxyethyl]-N-methylcarbamate
CID 70892324
N-ethyl-N-(2-methylpropyl)formamide;2-[(2E,4Z)-hepta-2,4-dien-3-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroethyl acetate
CID 169114383
tert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate
CID 176700238
tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145134010
tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
CID 145470364
tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
CID 145472785
tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
CID 145472795
tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate
CID 169115091
tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate
CID 145134011
tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate
CID 145472796

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine?
The IUPAC name of tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine (CID 169112622) is tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine.
What is the SMILES notation for tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine?
The canonical SMILES for tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine is CCN(CC(C)C)C(=O)OC(C)(C)C.CN(C)CCOC1=C(F)CCC=C1.
What is the InChIKey of tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine?
The InChIKey is ZIVTXSKCWVUMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2.C10H16FNO/c1-7-12(8-9(2)3)10(13)14-11(4,5)6;1-12(2)7-8-13-10-6-4-3-5-9(10)11/h9H,7-8H2,1-6H3;4,6H,3,5,7-8H2,1-2H3.
What are the key properties of tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine?
tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine has a molecular weight of 386.55 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine is sourced from PubChem (CID 169112622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).