[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

C20H25N5O4 — CID 46508164

IUPAC[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCC1CCCCC1NC(=O)NC(=O)COC(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H25N5O4/c1-14-4-2-3-5-17(14)23-20(28)24-18(26)11-29-19(27)16-8-6-15(7-9-16)10-25-13-21-12-22-25/h6-9,12-14,17H,2-5,10-11H2,1H3,(H2,23,24,26,28)
InChIKeyBLVNNSZFLBLVCP-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.89
Rot. Bonds6

About [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 46508164) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID46508164
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCC1CCCCC1NC(=O)NC(=O)COC(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H25N5O4/c1-14-4-2-3-5-17(14)23-20(28)24-18(26)11-29-19(27)16-8-6-15(7-9-16)10-25-13-21-12-22-25/h6-9,12-14,17H,2-5,10-11H2,1H3,(H2,23,24,26,28)
InChIKeyBLVNNSZFLBLVCP-UHFFFAOYSA-N
XLogP1.89
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(2-methylcyclohexyl)carbamoylamino]-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-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 124738524
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508062
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986513
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980769
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 55309165
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 46693238
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 41249140
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867736
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386968
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7798258
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133536

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (CID 46508164) is [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is CC1CCCCC1NC(=O)NC(=O)COC(=O)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is BLVNNSZFLBLVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-14-4-2-3-5-17(14)23-20(28)24-18(26)11-29-19(27)16-8-6-15(7-9-16)10-25-13-21-12-22-25/h6-9,12-14,17H,2-5,10-11H2,1H3,(H2,23,24,26,28).
What are the key properties of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 399.45 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 46508164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).