tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate

C21H25FN2O4 — CID 78865056

IUPACtert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
SMILESCOc1ccc(CNC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1F
InChIInChI=1S/C21H25FN2O4/c1-21(2,3)28-20(26)24-16-8-5-14(6-9-16)12-19(25)23-13-15-7-10-18(27-4)17(22)11-15/h5-11H,12-13H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyDXDZEJMQIYQXMD-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.04
Rot. Bonds6

About tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate (PubChem CID 78865056) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
PubChem CID78865056
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Nametert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
SMILESCOc1ccc(CNC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1F
InChIInChI=1S/C21H25FN2O4/c1-21(2,3)28-20(26)24-16-8-5-14(6-9-16)12-19(25)23-13-15-7-10-18(27-4)17(22)11-15/h5-11H,12-13H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyDXDZEJMQIYQXMD-UHFFFAOYSA-N
XLogP4.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
2-(4-chlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 110779980
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129
N-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9042461
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-fluorophenyl)acetamide
CID 110780014
tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate
CID 166419727
tert-butyl N-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917493
tert-butyl N-[4-[2-(2-methoxyanilino)-2-oxoethyl]phenyl]carbamate
CID 46556125
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
methyl 4-[[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]methyl]benzoate
CID 18200158
N-[3-[[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 33015490

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate (CID 78865056) is tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate is COc1ccc(CNC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1F.
What is the InChIKey of tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate?
The InChIKey is DXDZEJMQIYQXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-21(2,3)28-20(26)24-16-8-5-14(6-9-16)12-19(25)23-13-15-7-10-18(27-4)17(22)11-15/h5-11H,12-13H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate has a molecular weight of 388.44 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 78865056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).