[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium

C19H29FN3O2+ — CID 9252943

IUPAC[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H28FN3O2/c1-13-6-4-5-7-17(13)22-19(25)14(2)23(3)12-18(24)21-16-10-8-15(20)9-11-16/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,21,24)(H,22,25)/p+1/t13-,14-,17-/m1/s1
InChIKeyVROYCFTXRSETPR-CKEIUWERSA-O
MW350.46 g/mol
LogP1.36
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium

[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium (PubChem CID 9252943) has the molecular formula C19H29FN3O2+ and a molecular weight of 350.46 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
PubChem CID9252943
Molecular FormulaC19H29FN3O2+
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H28FN3O2/c1-13-6-4-5-7-17(13)22-19(25)14(2)23(3)12-18(24)21-16-10-8-15(20)9-11-16/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,21,24)(H,22,25)/p+1/t13-,14-,17-/m1/s1
InChIKeyVROYCFTXRSETPR-CKEIUWERSA-O
XLogP1.36
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium with MolForge

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Launch Full Analysis

Related Compounds

methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197570
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252868
methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9286383
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 11933678
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9036627
ethyl-[2-(4-methoxyanilino)-2-oxoethyl]-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 11935746
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 11938350
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8719210
(2R)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11933178
(4-fluorophenyl)methyl-methyl-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8676651
[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 124772162
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8613214

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium (CID 9252943) is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium is C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium?
The InChIKey is VROYCFTXRSETPR-CKEIUWERSA-O. The full InChI is InChI=1S/C19H28FN3O2/c1-13-6-4-5-7-17(13)22-19(25)14(2)23(3)12-18(24)21-16-10-8-15(20)9-11-16/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,21,24)(H,22,25)/p+1/t13-,14-,17-/m1/s1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium?
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium has a molecular weight of 350.46 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9252943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).