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

C25H35FN2O3 — CID 155680553

IUPACtert-butyl N-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOC(C)(C)C(F)CNC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H35FN2O3/c1-24(2,3)31-23(29)27-16-17-30-25(4,5)21(26)18-28-22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-22,28H,16-18H2,1-5H3,(H,27,29)
InChIKeyNDSUGSFGIZGZRI-UHFFFAOYSA-N
MW430.56 g/mol
LogP5.02
Rot. Bonds10

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

tert-butyl N-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl]carbamate (PubChem CID 155680553) has the molecular formula C25H35FN2O3 and a molecular weight of 430.56 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl]carbamate
PubChem CID155680553
Molecular FormulaC25H35FN2O3
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Nametert-butyl N-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOC(C)(C)C(F)CNC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H35FN2O3/c1-24(2,3)31-23(29)27-16-17-30-25(4,5)21(26)18-28-22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-22,28H,16-18H2,1-5H3,(H,27,29)
InChIKeyNDSUGSFGIZGZRI-UHFFFAOYSA-N
XLogP5.02
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl]carbamate with MolForge

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Related Compounds

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CID 798780
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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
Carbamic acid, (10,11-dihydro-5H-dibenzo(a,d)cyclohepten-10-yl)-, ethyl ester
CID 35878
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-(Pyrrolidin-1-yl)ethyl hydrogen (1-phenylethyl)carbonimidate--hydrogen chloride (1/1)
CID 58040

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl]carbamate (CID 155680553) is tert-butyl N-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl]carbamate is CC(C)(C)OC(=O)NCCOC(C)(C)C(F)CNC(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl]carbamate?
The InChIKey is NDSUGSFGIZGZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O3/c1-24(2,3)31-23(29)27-16-17-30-25(4,5)21(26)18-28-22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-22,28H,16-18H2,1-5H3,(H,27,29).
What are the key properties of tert-butyl N-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl]carbamate?
tert-butyl N-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl]carbamate has a molecular weight of 430.56 g/mol, XLogP of 5.02, 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-fluoro-2-methylbutan-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 155680553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).