diethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate

C26H38N2O5 — CID 135004025

IUPACdiethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate
SMILESCCOC(=O)/C(C(=O)NC1CCCCC1)=C(\C(=O)OCC)C(c1ccccc1)N(CC)CC
InChIInChI=1S/C26H38N2O5/c1-5-28(6-2)23(19-15-11-9-12-16-19)21(25(30)32-7-3)22(26(31)33-8-4)24(29)27-20-17-13-10-14-18-20/h9,11-12,15-16,20,23H,5-8,10,13-14,17-18H2,1-4H3,(H,27,29)/b22-21-
InChIKeyCRIXNCRLKRQXTE-DQRAZIAOSA-N
MW458.60 g/mol
LogP3.94
Rot. Bonds11

About diethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate

diethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate (PubChem CID 135004025) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is diethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate
PubChem CID135004025
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Namediethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate
SMILESCCOC(=O)/C(C(=O)NC1CCCCC1)=C(\C(=O)OCC)C(c1ccccc1)N(CC)CC
InChIInChI=1S/C26H38N2O5/c1-5-28(6-2)23(19-15-11-9-12-16-19)21(25(30)32-7-3)22(26(31)33-8-4)24(29)27-20-17-13-10-14-18-20/h9,11-12,15-16,20,23H,5-8,10,13-14,17-18H2,1-4H3,(H,27,29)/b22-21-
InChIKeyCRIXNCRLKRQXTE-DQRAZIAOSA-N
XLogP3.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1,4-dihydro-2-hydroxy-6-methyl-4-phenyl-5-pyrimidinecarboxylate
CID 220272
Methyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 650850
6-methyl-2-oxo-5-[oxo-(1-phenylethylamino)methyl]-1H-pyridine-3-carboxylic acid ethyl ester
CID 577819
Ethyl 3-acetyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2768148
2,N-Dibenzyl-malonamic acid ethyl ester
CID 2836855
Stk364061
CID 2847047
Cyclohexylmethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2855431
Pyrimidine-5-carboxylic acid, 1,2,3,4-tetrahydro-1-(2-hydroxyethyl)-6-methyl-2-oxo-4-phenyl-, ethyl ester
CID 614956
methyl (6S)-3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6936297
cyclohexylmethyl 6-ethyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57327888
Butyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2847907
(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate (CID 135004025) is diethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate is CCOC(=O)/C(C(=O)NC1CCCCC1)=C(\C(=O)OCC)C(c1ccccc1)N(CC)CC.
What is the InChIKey of diethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate?
The InChIKey is CRIXNCRLKRQXTE-DQRAZIAOSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-5-28(6-2)23(19-15-11-9-12-16-19)21(25(30)32-7-3)22(26(31)33-8-4)24(29)27-20-17-13-10-14-18-20/h9,11-12,15-16,20,23H,5-8,10,13-14,17-18H2,1-4H3,(H,27,29)/b22-21-.
What are the key properties of diethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate?
diethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate has a molecular weight of 458.60 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate is sourced from PubChem (CID 135004025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).