ethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate

C23H26N2O2 — CID 138973589

IUPACethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate
SMILESCCOC(=O)C(C#N)C(Cc1ccc(N2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C23H26N2O2/c1-2-27-23(26)22(17-24)21(19-8-4-3-5-9-19)16-18-10-12-20(13-11-18)25-14-6-7-15-25/h3-5,8-13,21-22H,2,6-7,14-16H2,1H3
InChIKeyXMAGPNLPIMGRFI-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.32
Rot. Bonds7

About ethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate

ethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate (PubChem CID 138973589) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is ethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate
PubChem CID138973589
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Nameethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate
SMILESCCOC(=O)C(C#N)C(Cc1ccc(N2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C23H26N2O2/c1-2-27-23(26)22(17-24)21(19-8-4-3-5-9-19)16-18-10-12-20(13-11-18)25-14-6-7-15-25/h3-5,8-13,21-22H,2,6-7,14-16H2,1H3
InChIKeyXMAGPNLPIMGRFI-UHFFFAOYSA-N
XLogP4.32
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,4S)-4-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218607
ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 6263418
21,27-Dimethyl-10-oxa-21,27-diazatetracyclo[20.2.2.14,7.02,8]heptacosa-1(24),22,25-trien-11-one
CID 44413904
23,29-Dimethyl-10-oxa-23,29-diazatetracyclo[22.2.2.14,7.02,8]nonacosa-1(26),24,27-trien-11-one
CID 44413925
2-[(2S,5S)-5-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 137640032
ethyl 2-methyl-1-(4-methylphenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 45483899
3-(4-Pyrrolidin-1-ylphenyl)hex-4-ynoic acid
CID 170551861
US9802924, Entry 33
CID 86272894
US10544117, Entry 230058
CID 118947130
2(3H)-Furanone, dihydro-4-phenyl-3-((4-phenyl-1-piperazinyl)methyl)-
CID 3062958
Ethyl 3-[4-(dihexadecylamino)phenyl]propanoate
CID 44279785
Ethyl 4-[4-(dihexadecylamino)phenyl]butanoate
CID 44280124

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate?
The IUPAC name of ethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate (CID 138973589) is ethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate.
What is the SMILES notation for ethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate?
The canonical SMILES for ethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate is CCOC(=O)C(C#N)C(Cc1ccc(N2CCCC2)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate?
The InChIKey is XMAGPNLPIMGRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-2-27-23(26)22(17-24)21(19-8-4-3-5-9-19)16-18-10-12-20(13-11-18)25-14-6-7-15-25/h3-5,8-13,21-22H,2,6-7,14-16H2,1H3.
What are the key properties of ethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate?
ethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate has a molecular weight of 362.47 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-phenyl-4-(4-pyrrolidin-1-ylphenyl)butanoate is sourced from PubChem (CID 138973589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).