propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate

C15H19N3O2 — CID 170190483

IUPACpropyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate
SMILESCCCOC(=O)/C(C#N)=C(\N)c1ccc(NCC)cc1
InChIInChI=1S/C15H19N3O2/c1-3-9-20-15(19)13(10-16)14(17)11-5-7-12(8-6-11)18-4-2/h5-8,18H,3-4,9,17H2,1-2H3/b14-13-
InChIKeyGXIOVDFFLYNBTE-YPKPFQOOSA-N
MW273.34 g/mol
LogP2.26
Rot. Bonds6

About propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate

propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate (PubChem CID 170190483) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namepropyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate
PubChem CID170190483
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namepropyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate
SMILESCCCOC(=O)/C(C#N)=C(\N)c1ccc(NCC)cc1
InChIInChI=1S/C15H19N3O2/c1-3-9-20-15(19)13(10-16)14(17)11-5-7-12(8-6-11)18-4-2/h5-8,18H,3-4,9,17H2,1-2H3/b14-13-
InChIKeyGXIOVDFFLYNBTE-YPKPFQOOSA-N
XLogP2.26
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

propyl 3-amino-2-cyano-3-phenylprop-2-enoate
CID 141484853
ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate
CID 170190466
propyl 4-(2,2-dicyanoethenylamino)benzoate
CID 17134916
bis[4-(ethylamino)phenyl]methanone
CID 157337395
dipropyl (Z)-3-amino-2-cyano-4-diazopent-2-enedioate
CID 154926265
butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate
CID 18721051
butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate
CID 90282550
propyl 2-(4-hydroxyanilino)acetate
CID 22630351
(Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 175832944
propyl 4-(pyridin-4-ylmethylamino)benzoate
CID 43217486
4-(ethylamino)-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 79356898

Frequently Asked Questions

What is the IUPAC name of propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate?
The IUPAC name of propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate (CID 170190483) is propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate?
The canonical SMILES for propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate is CCCOC(=O)/C(C#N)=C(\N)c1ccc(NCC)cc1.
What is the InChIKey of propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate?
The InChIKey is GXIOVDFFLYNBTE-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-9-20-15(19)13(10-16)14(17)11-5-7-12(8-6-11)18-4-2/h5-8,18H,3-4,9,17H2,1-2H3/b14-13-.
What are the key properties of propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate?
propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate has a molecular weight of 273.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (Z)-3-amino-2-cyano-3-[4-(ethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 170190483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).