ethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate

C21H27N3O3 — CID 174623303

IUPACethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C(/C#N)c1ccc(N2CCCCC2N2CCOCC2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-27-21(25)15-18(16-22)17-6-8-19(9-7-17)24-10-4-3-5-20(24)23-11-13-26-14-12-23/h6-9,15,20H,2-5,10-14H2,1H3/b18-15-
InChIKeyAICORGALNPBUKJ-SDXDJHTJSA-N
MW369.47 g/mol
LogP2.81
Rot. Bonds5

About ethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate

ethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate (PubChem CID 174623303) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate
PubChem CID174623303
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nameethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C(/C#N)c1ccc(N2CCCCC2N2CCOCC2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-27-21(25)15-18(16-22)17-6-8-19(9-7-17)24-10-4-3-5-20(24)23-11-13-26-14-12-23/h6-9,15,20H,2-5,10-14H2,1H3/b18-15-
InChIKeyAICORGALNPBUKJ-SDXDJHTJSA-N
XLogP2.81
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 6373114
ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 139577862
ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate
CID 141014623
ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate
CID 43648340
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
ethyl 2-morpholin-4-ylcyclopentane-1-carboxylate
CID 156806223
ethyl 1-(4-aminophenyl)piperidine-2-carboxylate
CID 21070762
ethyl 3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 134129593
ethyl (E)-3-cyclopentylbut-2-enoate
CID 89095864
ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
CID 8811247
cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 174971130
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate (CID 174623303) is ethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate is CCOC(=O)/C=C(/C#N)c1ccc(N2CCCCC2N2CCOCC2)cc1.
What is the InChIKey of ethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate?
The InChIKey is AICORGALNPBUKJ-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-27-21(25)15-18(16-22)17-6-8-19(9-7-17)24-10-4-3-5-20(24)23-11-13-26-14-12-23/h6-9,15,20H,2-5,10-14H2,1H3/b18-15-.
What are the key properties of ethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate?
ethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate has a molecular weight of 369.47 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 174623303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).