[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C19H31N2OS+ — CID 11930201

IUPAC[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C19H30N2OS/c1-14-6-5-7-18(15(14)2)20-19(22)13-21(3)12-16-8-10-17(23-4)11-9-16/h8-11,14-15,18H,5-7,12-13H2,1-4H3,(H,20,22)/p+1/t14-,15-,18-/m1/s1
InChIKeySQQYZCHYWVBEGZ-IIDMSEBBSA-O
MW335.54 g/mol
LogP2.36
Rot. Bonds6

About [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 11930201) has the molecular formula C19H31N2OS+ and a molecular weight of 335.54 g/mol. Its IUPAC name is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID11930201
Molecular FormulaC19H31N2OS+
Molecular Weight335.54 g/mol
Exact Mass335.22
IUPAC Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C19H30N2OS/c1-14-6-5-7-18(15(14)2)20-19(22)13-21(3)12-16-8-10-17(23-4)11-9-16/h8-11,14-15,18H,5-7,12-13H2,1-4H3,(H,20,22)/p+1/t14-,15-,18-/m1/s1
InChIKeySQQYZCHYWVBEGZ-IIDMSEBBSA-O
XLogP2.36
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

(4-fluorophenyl)methyl-methyl-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8676651
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 11938350
(4-methoxyphenyl)methyl-methyl-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8557325
[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 11930205
[2-(2,6-dichloroanilino)-2-oxoethyl]-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methylazanium
CID 11938603
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284425
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8767584
(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199091
2-(3,4-dichlorophenyl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 18206629
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699452
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 11914891
[2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198856

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 11930201) is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CSc1ccc(C[NH+](C)CC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1.
What is the InChIKey of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is SQQYZCHYWVBEGZ-IIDMSEBBSA-O. The full InChI is InChI=1S/C19H30N2OS/c1-14-6-5-7-18(15(14)2)20-19(22)13-21(3)12-16-8-10-17(23-4)11-9-16/h8-11,14-15,18H,5-7,12-13H2,1-4H3,(H,20,22)/p+1/t14-,15-,18-/m1/s1.
What are the key properties of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 335.54 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 11930201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).