ethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate

C28H35N5O4 — CID 166853621

IUPACethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(Nc2ccc(-c3nnn(C)c3COC(=O)N(C)Cc3ccccc3)cc2)C1
InChIInChI=1S/C28H35N5O4/c1-4-36-27(34)22-11-8-12-24(17-22)29-23-15-13-21(14-16-23)26-25(33(3)31-30-26)19-37-28(35)32(2)18-20-9-6-5-7-10-20/h5-7,9-10,13-16,22,24,29H,4,8,11-12,17-19H2,1-3H3
InChIKeyZYJHIPLIEIARSN-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.78
Rot. Bonds9

About ethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate

ethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate (PubChem CID 166853621) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is ethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate
PubChem CID166853621
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Nameethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(Nc2ccc(-c3nnn(C)c3COC(=O)N(C)Cc3ccccc3)cc2)C1
InChIInChI=1S/C28H35N5O4/c1-4-36-27(34)22-11-8-12-24(17-22)29-23-15-13-21(14-16-23)26-25(33(3)31-30-26)19-37-28(35)32(2)18-20-9-6-5-7-10-20/h5-7,9-10,13-16,22,24,29H,4,8,11-12,17-19H2,1-3H3
InChIKeyZYJHIPLIEIARSN-UHFFFAOYSA-N
XLogP4.78
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate (CID 166853621) is ethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(Nc2ccc(-c3nnn(C)c3COC(=O)N(C)Cc3ccccc3)cc2)C1.
What is the InChIKey of ethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate?
The InChIKey is ZYJHIPLIEIARSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-4-36-27(34)22-11-8-12-24(17-22)29-23-15-13-21(14-16-23)26-25(33(3)31-30-26)19-37-28(35)32(2)18-20-9-6-5-7-10-20/h5-7,9-10,13-16,22,24,29H,4,8,11-12,17-19H2,1-3H3.
What are the key properties of ethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate?
ethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate is sourced from PubChem (CID 166853621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).