tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate

C21H25FN2O4 — CID 86938109

IUPACtert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate
SMILESCCOc1ccc(C(=O)Nc2cc(NC(=O)OC(C)(C)C)ccc2F)cc1C
InChIInChI=1S/C21H25FN2O4/c1-6-27-18-10-7-14(11-13(18)2)19(25)24-17-12-15(8-9-16(17)22)23-20(26)28-21(3,4)5/h7-12H,6H2,1-5H3,(H,23,26)(H,24,25)
InChIKeySZSLJUSPYXQGII-UHFFFAOYSA-N
MW388.44 g/mol
LogP5.13
Rot. Bonds5

About tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate

tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate (PubChem CID 86938109) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate
PubChem CID86938109
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Nametert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate
SMILESCCOc1ccc(C(=O)Nc2cc(NC(=O)OC(C)(C)C)ccc2F)cc1C
InChIInChI=1S/C21H25FN2O4/c1-6-27-18-10-7-14(11-13(18)2)19(25)24-17-12-15(8-9-16(17)22)23-20(26)28-21(3,4)5/h7-12H,6H2,1-5H3,(H,23,26)(H,24,25)
InChIKeySZSLJUSPYXQGII-UHFFFAOYSA-N
XLogP5.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate
CID 137353546
tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate
CID 78865639
tert-butyl N-[3-[[3,4-bis(trifluoromethyl)benzoyl]amino]-4-fluorophenyl]carbamate
CID 137353813
tert-butyl N-[4-fluoro-3-[[4-(methylsulfanylmethyl)benzoyl]amino]phenyl]carbamate
CID 86930596
tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate
CID 137353839
tert-butyl N-[4-fluoro-3-[[4-(5-methylpyrazol-1-yl)benzoyl]amino]phenyl]carbamate
CID 166186575
tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
N-(3,4-difluorophenyl)-3,4-diethoxybenzamide
CID 3371741
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007
[4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]phenyl]carbamic acid
CID 137353520
N-(4-ethoxy-3-methylphenyl)-4-methylsulfanylbenzamide
CID 86845707

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate (CID 86938109) is tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate is CCOc1ccc(C(=O)Nc2cc(NC(=O)OC(C)(C)C)ccc2F)cc1C.
What is the InChIKey of tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate?
The InChIKey is SZSLJUSPYXQGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-6-27-18-10-7-14(11-13(18)2)19(25)24-17-12-15(8-9-16(17)22)23-20(26)28-21(3,4)5/h7-12H,6H2,1-5H3,(H,23,26)(H,24,25).
What are the key properties of tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate?
tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate has a molecular weight of 388.44 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-ethoxy-3-methylbenzoyl)amino]-4-fluorophenyl]carbamate is sourced from PubChem (CID 86938109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).