[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

C19H29FN3O2+ — CID 11938350

IUPAC[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H28FN3O2/c1-13-5-4-6-17(14(13)2)22-19(25)12-23(3)11-18(24)21-16-9-7-15(20)8-10-16/h7-10,13-14,17H,4-6,11-12H2,1-3H3,(H,21,24)(H,22,25)/p+1/t13-,14-,17+/m1/s1
InChIKeyBKWSJRLMSQENMN-CPUCHLNUSA-O
MW350.46 g/mol
LogP1.22
Rot. Bonds6

About [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 11938350) has the molecular formula C19H29FN3O2+ and a molecular weight of 350.46 g/mol. Its IUPAC name is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID11938350
Molecular FormulaC19H29FN3O2+
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H28FN3O2/c1-13-5-4-6-17(14(13)2)22-19(25)12-23(3)11-18(24)21-16-9-7-15(20)8-10-16/h7-10,13-14,17H,4-6,11-12H2,1-3H3,(H,21,24)(H,22,25)/p+1/t13-,14-,17+/m1/s1
InChIKeyBKWSJRLMSQENMN-CPUCHLNUSA-O
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium with MolForge

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Launch Full Analysis

Related Compounds

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 11932440
N-(2,3-dimethylcyclohexyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 45281380
[2-(2,6-dichloroanilino)-2-oxoethyl]-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methylazanium
CID 11938603
(4-fluorophenyl)methyl-methyl-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8676651
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)thiourea
CID 11922926
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 11930201
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9252943
[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430
[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 9198266
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284425
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 11914891
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 11933591

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (CID 11938350) is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is BKWSJRLMSQENMN-CPUCHLNUSA-O. The full InChI is InChI=1S/C19H28FN3O2/c1-13-5-4-6-17(14(13)2)22-19(25)12-23(3)11-18(24)21-16-9-7-15(20)8-10-16/h7-10,13-14,17H,4-6,11-12H2,1-3H3,(H,21,24)(H,22,25)/p+1/t13-,14-,17+/m1/s1.
What are the key properties of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 350.46 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 11938350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).