(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide

C22H22N4O3 — CID 108856802

IUPAC(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ccccc2N2CCOCC2)c1
InChIInChI=1S/C22H22N4O3/c1-16(27)17-5-4-6-19(13-17)25-22(28)18(14-23)15-24-20-7-2-3-8-21(20)26-9-11-29-12-10-26/h2-8,13,15,24H,9-12H2,1H3,(H,25,28)/b18-15-
InChIKeyNHXIDXPEKGKLSH-SDXDJHTJSA-N
MW390.44 g/mol
LogP3.18
Rot. Bonds6

About (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide

(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide (PubChem CID 108856802) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
PubChem CID108856802
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ccccc2N2CCOCC2)c1
InChIInChI=1S/C22H22N4O3/c1-16(27)17-5-4-6-19(13-17)25-22(28)18(14-23)15-24-20-7-2-3-8-21(20)26-9-11-29-12-10-26/h2-8,13,15,24H,9-12H2,1H3,(H,25,28)/b18-15-
InChIKeyNHXIDXPEKGKLSH-SDXDJHTJSA-N
XLogP3.18
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108860494
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108827444
(Z)-2-cyano-N-(2-hydroxyphenyl)-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108855310
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108823717
(Z)-2-cyano-3-(2-morpholin-4-ylanilino)-N-propan-2-ylprop-2-enamide
CID 108829670
(Z)-2-cyano-3-(2-morpholin-4-ylanilino)-N-propylprop-2-enamide
CID 108820360
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 108856881
ethyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
CID 108827071
2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856823
(Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856833
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827344
methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108856688

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide (CID 108856802) is (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide is CC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ccccc2N2CCOCC2)c1.
What is the InChIKey of (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide?
The InChIKey is NHXIDXPEKGKLSH-SDXDJHTJSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-16(27)17-5-4-6-19(13-17)25-22(28)18(14-23)15-24-20-7-2-3-8-21(20)26-9-11-29-12-10-26/h2-8,13,15,24H,9-12H2,1H3,(H,25,28)/b18-15-.
What are the key properties of (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide?
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide has a molecular weight of 390.44 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide is sourced from PubChem (CID 108856802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).