tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate

C20H22FN3O5 — CID 9379254

IUPACtert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FN3O5/c1-20(2,3)29-19(27)22-15-8-4-13(5-9-15)18(26)24-23-17(25)12-28-16-10-6-14(21)7-11-16/h4-11H,12H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyNVEVSKVQURNSDK-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate (PubChem CID 9379254) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate
PubChem CID9379254
Molecular FormulaC20H22FN3O5
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Nametert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FN3O5/c1-20(2,3)29-19(27)22-15-8-4-13(5-9-15)18(26)24-23-17(25)12-28-16-10-6-14(21)7-11-16/h4-11H,12H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyNVEVSKVQURNSDK-UHFFFAOYSA-N
XLogP3.01
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N'-[2-(4-propanoylphenoxy)acetyl]benzohydrazide
CID 7946133
N'-[2-(4-fluorophenoxy)acetyl]-4-iodobenzohydrazide
CID 27836051
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646896
4-tert-butyl-N'-[2-(4-tert-butylphenoxy)acetyl]benzohydrazide
CID 3311747
N-(4-ethoxyphenyl)-4-[[2-(4-fluorophenoxy)acetyl]amino]benzamide
CID 26218143
tert-butyl N-[4-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]phenyl]carbamate
CID 55901961
tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate
CID 158619679
tert-butyl N-[4-(2-methylprop-2-enoxy)phenyl]carbamate
CID 17097680
tert-butyl N-[2-[4-[(4-fluorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916896
4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide
CID 17093395
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate
CID 9161852

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate (CID 9379254) is tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc(F)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate?
The InChIKey is NVEVSKVQURNSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5/c1-20(2,3)29-19(27)22-15-8-4-13(5-9-15)18(26)24-23-17(25)12-28-16-10-6-14(21)7-11-16/h4-11H,12H2,1-3H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate has a molecular weight of 403.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 9379254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).