ethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C24H29N3O3 — CID 46295386

IUPACethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(C(=O)c2ccc(C#N)cc2)C2CCCCC2)c1C
InChIInChI=1S/C24H29N3O3/c1-4-30-24(29)22-16(2)21(26-17(22)3)15-27(20-8-6-5-7-9-20)23(28)19-12-10-18(14-25)11-13-19/h10-13,20,26H,4-9,15H2,1-3H3
InChIKeyGAEQRQOXILUYSN-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.66
Rot. Bonds6

About ethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46295386) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46295386
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Nameethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(C(=O)c2ccc(C#N)cc2)C2CCCCC2)c1C
InChIInChI=1S/C24H29N3O3/c1-4-30-24(29)22-16(2)21(26-17(22)3)15-27(20-8-6-5-7-9-20)23(28)19-12-10-18(14-25)11-13-19/h10-13,20,26H,4-9,15H2,1-3H3
InChIKeyGAEQRQOXILUYSN-UHFFFAOYSA-N
XLogP4.66
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46295386) is ethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CN(C(=O)c2ccc(C#N)cc2)C2CCCCC2)c1C.
What is the InChIKey of ethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is GAEQRQOXILUYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-4-30-24(29)22-16(2)21(26-17(22)3)15-27(20-8-6-5-7-9-20)23(28)19-12-10-18(14-25)11-13-19/h10-13,20,26H,4-9,15H2,1-3H3.
What are the key properties of ethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(4-cyanobenzoyl)-cyclohexylamino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46295386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).