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

C21H34N3O3+ — CID 11933678

IUPAC[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)[C@H](C)C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C21H33N3O3/c1-14-7-6-8-19(15(14)2)23-21(26)16(3)24(4)13-20(25)22-17-9-11-18(27-5)12-10-17/h9-12,14-16,19H,6-8,13H2,1-5H3,(H,22,25)(H,23,26)/p+1/t14-,15-,16-,19+/m1/s1
InChIKeyCUYCGCZRIBHFKM-NNFUDEMPSA-O
MW376.52 g/mol
LogP1.48
Rot. Bonds7

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

[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 11933678) has the molecular formula C21H34N3O3+ and a molecular weight of 376.52 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID11933678
Molecular FormulaC21H34N3O3+
Molecular Weight376.52 g/mol
Exact Mass376.26
IUPAC Name[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)[C@H](C)C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C21H33N3O3/c1-14-7-6-8-19(15(14)2)23-21(26)16(3)24(4)13-20(25)22-17-9-11-18(27-5)12-10-17/h9-12,14-16,19H,6-8,13H2,1-5H3,(H,22,25)(H,23,26)/p+1/t14-,15-,16-,19+/m1/s1
InChIKeyCUYCGCZRIBHFKM-NNFUDEMPSA-O
XLogP1.48
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

ethyl-[2-(4-methoxyanilino)-2-oxoethyl]-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 11935746
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9252943
[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 11933092
[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 11933094
(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11933385
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 11938350
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9036627
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-methoxybenzamide
CID 51665263
methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197570
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 11929484
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide
CID 11896715
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide
CID 11896713

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (CID 11933678) is [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is COc1ccc(NC(=O)C[NH+](C)[C@H](C)C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1.
What is the InChIKey of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is CUYCGCZRIBHFKM-NNFUDEMPSA-O. The full InChI is InChI=1S/C21H33N3O3/c1-14-7-6-8-19(15(14)2)23-21(26)16(3)24(4)13-20(25)22-17-9-11-18(27-5)12-10-17/h9-12,14-16,19H,6-8,13H2,1-5H3,(H,22,25)(H,23,26)/p+1/t14-,15-,16-,19+/m1/s1.
What are the key properties of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 376.52 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 11933678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).