tert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate

C24H33FN2O3 — CID 155680614

IUPACtert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate
SMILESCC(OCCNC(=O)OC(C)(C)C)C(F)CNC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H33FN2O3/c1-18(29-16-15-26-23(28)30-24(2,3)4)21(25)17-27-22(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21-22,27H,15-17H2,1-4H3,(H,26,28)
InChIKeySZGCSSJFZCMWHX-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.63
Rot. Bonds10

About tert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate

tert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate (PubChem CID 155680614) has the molecular formula C24H33FN2O3 and a molecular weight of 416.54 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate
PubChem CID155680614
Molecular FormulaC24H33FN2O3
Molecular Weight416.54 g/mol
Exact Mass416.25
IUPAC Nametert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate
SMILESCC(OCCNC(=O)OC(C)(C)C)C(F)CNC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H33FN2O3/c1-18(29-16-15-26-23(28)30-24(2,3)4)21(25)17-27-22(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21-22,27H,15-17H2,1-4H3,(H,26,28)
InChIKeySZGCSSJFZCMWHX-UHFFFAOYSA-N
XLogP4.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.63
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

tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate
CID 53324839
tert-butyl N-[4-[3-(dibenzylamino)propylamino]butyl]carbamate
CID 145983561
tert-butyl N-[4-[3-(dibenzylamino)propylamino]cyclohexyl]carbamate
CID 145983714
tert-butyl N-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propylamino]cyclohexyl]carbamate
CID 145984289
Carbamic acid, 1,1-diphenylbutyl-, 2-diethylaminoethyl ester, monohydrochloride
CID 58455
tert-butyl N-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propylamino]butyl]carbamate
CID 145985920
2-(Diethylamino)ethyl hydrogen (diphenylmethyl)carbonimidate--hydrogen chloride (1/1)
CID 47204
2-(Diethylamino)ethyl hydrogen (1-phenylethyl)carbonimidate--hydrogen chloride (1/1)
CID 58038
2-(Dimethylamino)ethyl hydrogen (1,1-diphenylbutyl)carbonimidate--hydrogen chloride (1/1)
CID 58457
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(diphenylmethyl)-
CID 201494
tert-butyl N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamate
CID 72015210

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate (CID 155680614) is tert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate is CC(OCCNC(=O)OC(C)(C)C)C(F)CNC(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate?
The InChIKey is SZGCSSJFZCMWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O3/c1-18(29-16-15-26-23(28)30-24(2,3)4)21(25)17-27-22(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21-22,27H,15-17H2,1-4H3,(H,26,28).
What are the key properties of tert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate?
tert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate has a molecular weight of 416.54 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 155680614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).