[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate

C23H30FN3O4 — CID 4781462

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C23H30FN3O4/c1-14-2-3-18(9-19(14)24)26-20(28)13-31-21(29)4-5-25-22(30)27-23-10-15-6-16(11-23)8-17(7-15)12-23/h2-3,9,15-17H,4-8,10-13H2,1H3,(H,26,28)(H2,25,27,30)
InChIKeyPBCSOGRIGMAMOC-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.27
Rot. Bonds7

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate (PubChem CID 4781462) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate
PubChem CID4781462
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C23H30FN3O4/c1-14-2-3-18(9-19(14)24)26-20(28)13-31-21(29)4-5-25-22(30)27-23-10-15-6-16(11-23)8-17(7-15)12-23/h2-3,9,15-17H,4-8,10-13H2,1H3,(H,26,28)(H2,25,27,30)
InChIKeyPBCSOGRIGMAMOC-UHFFFAOYSA-N
XLogP3.27
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-adamantylcarbamoylamino)-N-(4-fluorophenyl)propanamide
CID 26915513
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502162
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate
CID 2458262
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2435257
3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 134016396
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843912
N-[4-(3-fluoro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9427529
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916634
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950680
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583346
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528825
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-phenylacetate
CID 7874560

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate (CID 4781462) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate is Cc1ccc(NC(=O)COC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate?
The InChIKey is PBCSOGRIGMAMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4/c1-14-2-3-18(9-19(14)24)26-20(28)13-31-21(29)4-5-25-22(30)27-23-10-15-6-16(11-23)8-17(7-15)12-23/h2-3,9,15-17H,4-8,10-13H2,1H3,(H,26,28)(H2,25,27,30).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate has a molecular weight of 431.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate is sourced from PubChem (CID 4781462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).