[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

C20H26N4O3 — CID 124738524

IUPAC[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H26N4O3/c1-14-4-3-5-18(15(14)2)23-19(25)11-27-20(26)17-8-6-16(7-9-17)10-24-13-21-12-22-24/h6-9,12-15,18H,3-5,10-11H2,1-2H3,(H,23,25)/t14-,15+,18-/m1/s1
InChIKeyQZYLHBXMMNHCIS-RVKKMQEKSA-N
MW370.45 g/mol
LogP2.42
Rot. Bonds6

About [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 124738524) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID124738524
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H26N4O3/c1-14-4-3-5-18(15(14)2)23-19(25)11-27-20(26)17-8-6-16(7-9-17)10-24-13-21-12-22-24/h6-9,12-15,18H,3-5,10-11H2,1-2H3,(H,23,25)/t14-,15+,18-/m1/s1
InChIKeyQZYLHBXMMNHCIS-RVKKMQEKSA-N
XLogP2.42
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate with MolForge

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Related Compounds

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 71900165
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 46508164
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 11907720
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55994942
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535920
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 51724214
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 11907176
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 11919406
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 11916949

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (CID 124738524) is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is QZYLHBXMMNHCIS-RVKKMQEKSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-14-4-3-5-18(15(14)2)23-19(25)11-27-20(26)17-8-6-16(7-9-17)10-24-13-21-12-22-24/h6-9,12-15,18H,3-5,10-11H2,1-2H3,(H,23,25)/t14-,15+,18-/m1/s1.
What are the key properties of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 370.45 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 124738524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).