cyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate

C21H28N4O4 — CID 160598025

IUPACcyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate
SMILESCc1ccc(C(=O)N(c2ncnn2C)C(C)OC(=O)OC2CCCCC2)c(C)c1
InChIInChI=1S/C21H28N4O4/c1-14-10-11-18(15(2)12-14)19(26)25(20-22-13-23-24(20)4)16(3)28-21(27)29-17-8-6-5-7-9-17/h10-13,16-17H,5-9H2,1-4H3
InChIKeyDACNHBPCHJOEOH-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.91
Rot. Bonds5

About cyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate

cyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate (PubChem CID 160598025) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is cyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate.

Molecular Properties

Compound Namecyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate
PubChem CID160598025
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namecyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate
SMILESCc1ccc(C(=O)N(c2ncnn2C)C(C)OC(=O)OC2CCCCC2)c(C)c1
InChIInChI=1S/C21H28N4O4/c1-14-10-11-18(15(2)12-14)19(26)25(20-22-13-23-24(20)4)16(3)28-21(27)29-17-8-6-5-7-9-17/h10-13,16-17H,5-9H2,1-4H3
InChIKeyDACNHBPCHJOEOH-UHFFFAOYSA-N
XLogP3.91
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate
CID 152620485
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 40699149
cyclohexyl N-(2,5-dimethylphenyl)carbamate
CID 3262624
[4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate
CID 139901186
1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate
CID 67011476
cyclohexyl 2-fluoro-5-methylbenzoate
CID 62947219
N-cyclododecyl-2,4-dimethylbenzamide
CID 19656258
cyclohexyl 4-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]benzoate
CID 7636802
1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 170164863
1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate
CID 89131993
cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009661
1-(2,4-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 171323393

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate?
The IUPAC name of cyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate (CID 160598025) is cyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate.
What is the SMILES notation for cyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate?
The canonical SMILES for cyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate is Cc1ccc(C(=O)N(c2ncnn2C)C(C)OC(=O)OC2CCCCC2)c(C)c1.
What is the InChIKey of cyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate?
The InChIKey is DACNHBPCHJOEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-14-10-11-18(15(2)12-14)19(26)25(20-22-13-23-24(20)4)16(3)28-21(27)29-17-8-6-5-7-9-17/h10-13,16-17H,5-9H2,1-4H3.
What are the key properties of cyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate?
cyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate has a molecular weight of 400.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 1-[(2,4-dimethylbenzoyl)-(2-methyl-1,2,4-triazol-3-yl)amino]ethyl carbonate is sourced from PubChem (CID 160598025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).