tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate

C22H29FN4O3 — CID 86970318

IUPACtert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate
SMILESCN(C)CC(NC(=O)Nc1ccc(F)c(NC(=O)OC(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C22H29FN4O3/c1-22(2,3)30-21(29)26-18-13-16(11-12-17(18)23)24-20(28)25-19(14-27(4)5)15-9-7-6-8-10-15/h6-13,19H,14H2,1-5H3,(H,26,29)(H2,24,25,28)
InChIKeyMWRUQUYUMPQFIF-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.60
Rot. Bonds6

About tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate

tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate (PubChem CID 86970318) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate
PubChem CID86970318
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Nametert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate
SMILESCN(C)CC(NC(=O)Nc1ccc(F)c(NC(=O)OC(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C22H29FN4O3/c1-22(2,3)30-21(29)26-18-13-16(11-12-17(18)23)24-20(28)25-19(14-27(4)5)15-9-7-6-8-10-15/h6-13,19H,14H2,1-5H3,(H,26,29)(H2,24,25,28)
InChIKeyMWRUQUYUMPQFIF-UHFFFAOYSA-N
XLogP4.60
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)-1-phenylethyl]urea
CID 24528764
tert-butyl N-[5-[(2-benzamido-3-phenylpropanoyl)amino]-2-fluorophenyl]carbamate
CID 55967903
tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate
CID 68808014
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate
CID 86970315
tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate
CID 86970309
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea
CID 86910236
tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate
CID 168521828
N-[5-[[(1R,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]carbamoylamino]-2-fluorophenyl]acetamide
CID 99785703
N-[5-[[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]carbamoylamino]-2-fluorophenyl]acetamide
CID 99785702
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate (CID 86970318) is tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate is CN(C)CC(NC(=O)Nc1ccc(F)c(NC(=O)OC(C)(C)C)c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate?
The InChIKey is MWRUQUYUMPQFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-22(2,3)30-21(29)26-18-13-16(11-12-17(18)23)24-20(28)25-19(14-27(4)5)15-9-7-6-8-10-15/h6-13,19H,14H2,1-5H3,(H,26,29)(H2,24,25,28).
What are the key properties of tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate?
tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate has a molecular weight of 416.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate is sourced from PubChem (CID 86970318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).