ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate

C14H18N2O2 — CID 112508604

IUPACethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate
SMILESCCOC(=O)CC(C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H18N2O2/c1-4-18-14(17)9-12(10-15)11-5-7-13(8-6-11)16(2)3/h5-8,12H,4,9H2,1-3H3
InChIKeyRPCTYSNNCKBJJG-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.31
Rot. Bonds5

About ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate

ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate (PubChem CID 112508604) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate
PubChem CID112508604
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nameethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate
SMILESCCOC(=O)CC(C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H18N2O2/c1-4-18-14(17)9-12(10-15)11-5-7-13(8-6-11)16(2)3/h5-8,12H,4,9H2,1-3H3
InChIKeyRPCTYSNNCKBJJG-UHFFFAOYSA-N
XLogP2.31
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.31
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

ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
2-[4-(dimethylamino)phenyl]butanenitrile
CID 83684528
N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide
CID 165350981
ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate
CID 129386228
ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate
CID 131712796
3-cyano-N,N-dimethyl-3-(4-methylphenyl)propanamide
CID 82127044
ethyl 2-amino-2-[4-(dimethylamino)phenyl]acetate
CID 3961928
ethyl 2-[1-[4-(dimethylamino)phenyl]ethylamino]acetate
CID 54921228
cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate
CID 178074574
3-cyano-N,N-dimethyl-3-(4-propan-2-ylphenyl)propanamide
CID 82130381
ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate
CID 129379357
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate
CID 112508157

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate?
The IUPAC name of ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate (CID 112508604) is ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate.
What is the SMILES notation for ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate?
The canonical SMILES for ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate is CCOC(=O)CC(C#N)c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate?
The InChIKey is RPCTYSNNCKBJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-18-14(17)9-12(10-15)11-5-7-13(8-6-11)16(2)3/h5-8,12H,4,9H2,1-3H3.
What are the key properties of ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate?
ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate has a molecular weight of 246.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate is sourced from PubChem (CID 112508604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).