[2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C22H31N3O4 — CID 55309847

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOCCn1c(C)cc(/C=C(/C#N)C(=O)OCC(=O)NCC2CCCCC2)c1C
InChIInChI=1S/C22H31N3O4/c1-16-11-19(17(2)25(16)9-10-28-3)12-20(13-23)22(27)29-15-21(26)24-14-18-7-5-4-6-8-18/h11-12,18H,4-10,14-15H2,1-3H3,(H,24,26)/b20-12-
InChIKeyFYBUXWUMULCDHA-NDENLUEZSA-N
MW401.51 g/mol
LogP2.90
Rot. Bonds9

About [2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 55309847) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID55309847
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOCCn1c(C)cc(/C=C(/C#N)C(=O)OCC(=O)NCC2CCCCC2)c1C
InChIInChI=1S/C22H31N3O4/c1-16-11-19(17(2)25(16)9-10-28-3)12-20(13-23)22(27)29-15-21(26)24-14-18-7-5-4-6-8-18/h11-12,18H,4-10,14-15H2,1-3H3,(H,24,26)/b20-12-
InChIKeyFYBUXWUMULCDHA-NDENLUEZSA-N
XLogP2.90
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 55309847) is [2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COCCn1c(C)cc(/C=C(/C#N)C(=O)OCC(=O)NCC2CCCCC2)c1C.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is FYBUXWUMULCDHA-NDENLUEZSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-16-11-19(17(2)25(16)9-10-28-3)12-20(13-23)22(27)29-15-21(26)24-14-18-7-5-4-6-8-18/h11-12,18H,4-10,14-15H2,1-3H3,(H,24,26)/b20-12-.
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 401.51 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 55309847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).