(E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide

C22H21N3O2 — CID 9365750

IUPAC(E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
SMILESCC[C@H](C)c1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C22H21N3O2/c1-3-16(2)18-6-8-20(9-7-18)25-22(26)19(15-24)14-17-4-10-21(11-5-17)27-13-12-23/h4-11,14,16H,3,13H2,1-2H3,(H,25,26)/b19-14+/t16-/m0/s1
InChIKeyCEPUMWLNWSMCRO-TWQQJCIXSA-N
MW359.43 g/mol
LogP4.65
Rot. Bonds7

About (E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide

(E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide (PubChem CID 9365750) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
PubChem CID9365750
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
SMILESCC[C@H](C)c1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C22H21N3O2/c1-3-16(2)18-6-8-20(9-7-18)25-22(26)19(15-24)14-17-4-10-21(11-5-17)27-13-12-23/h4-11,14,16H,3,13H2,1-2H3,(H,25,26)/b19-14+/t16-/m0/s1
InChIKeyCEPUMWLNWSMCRO-TWQQJCIXSA-N
XLogP4.65
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 9353261
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-2-cyano-3-phenylprop-2-enamide
CID 9446969
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 48836654
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165
(E)-2-cyano-N-(4-propan-2-yloxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 19177133
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 9043828
(E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 6021141
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide (CID 9365750) is (E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide is CC[C@H](C)c1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC#N)cc2)cc1.
What is the InChIKey of (E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide?
The InChIKey is CEPUMWLNWSMCRO-TWQQJCIXSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-3-16(2)18-6-8-20(9-7-18)25-22(26)19(15-24)14-17-4-10-21(11-5-17)27-13-12-23/h4-11,14,16H,3,13H2,1-2H3,(H,25,26)/b19-14+/t16-/m0/s1.
What are the key properties of (E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide?
(E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide has a molecular weight of 359.43 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2S)-butan-2-yl]phenyl]-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 9365750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).