ethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate

C22H22N2O3 — CID 134843079

IUPACethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(CCN(C)C(=O)c2ccccc2C#N)c1
InChIInChI=1S/C22H22N2O3/c1-3-27-21(25)12-11-17-7-6-8-18(15-17)13-14-24(2)22(26)20-10-5-4-9-19(20)16-23/h4-12,15H,3,13-14H2,1-2H3/b12-11+
InChIKeySRAHKGFLJFBWPQ-VAWYXSNFSA-N
MW362.43 g/mol
LogP3.45
Rot. Bonds7

About ethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate (PubChem CID 134843079) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate
PubChem CID134843079
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Nameethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(CCN(C)C(=O)c2ccccc2C#N)c1
InChIInChI=1S/C22H22N2O3/c1-3-27-21(25)12-11-17-7-6-8-18(15-17)13-14-24(2)22(26)20-10-5-4-9-19(20)16-23/h4-12,15H,3,13-14H2,1-2H3/b12-11+
InChIKeySRAHKGFLJFBWPQ-VAWYXSNFSA-N
XLogP3.45
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate (CID 134843079) is ethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(CCN(C)C(=O)c2ccccc2C#N)c1.
What is the InChIKey of ethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate?
The InChIKey is SRAHKGFLJFBWPQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-3-27-21(25)12-11-17-7-6-8-18(15-17)13-14-24(2)22(26)20-10-5-4-9-19(20)16-23/h4-12,15H,3,13-14H2,1-2H3/b12-11+.
What are the key properties of ethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate has a molecular weight of 362.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[2-[(2-cyanobenzoyl)-methylamino]ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 134843079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).