[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C23H27N3O5 — CID 7299108

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1
InChIInChI=1S/C23H27N3O5/c1-16-20(17(2)31-25-16)13-29-19-9-7-18(8-10-19)22(28)30-14-21(27)26(3)23(15-24)11-5-4-6-12-23/h7-10H,4-6,11-14H2,1-3H3
InChIKeyCOCMLURODNXFCG-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.71
Rot. Bonds7

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 7299108) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID7299108
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1
InChIInChI=1S/C23H27N3O5/c1-16-20(17(2)31-25-16)13-29-19-9-7-18(8-10-19)22(28)30-14-21(27)26(3)23(15-24)11-5-4-6-12-23/h7-10H,4-6,11-14H2,1-3H3
InChIKeyCOCMLURODNXFCG-UHFFFAOYSA-N
XLogP3.71
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 7299108) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is COCMLURODNXFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-16-20(17(2)31-25-16)13-29-19-9-7-18(8-10-19)22(28)30-14-21(27)26(3)23(15-24)11-5-4-6-12-23/h7-10H,4-6,11-14H2,1-3H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 425.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 7299108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).