(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide

C22H23ClN4O — CID 108822227

IUPAC(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(N3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C22H23ClN4O/c1-16-5-6-19(13-21(16)23)26-22(28)17(14-24)15-25-18-7-9-20(10-8-18)27-11-3-2-4-12-27/h5-10,13,15,25H,2-4,11-12H2,1H3,(H,26,28)/b17-15-
InChIKeyODFBRFUESJVKLG-ICFOKQHNSA-N
MW394.91 g/mol
LogP5.10
Rot. Bonds5

About (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide

(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide (PubChem CID 108822227) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide
PubChem CID108822227
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(N3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C22H23ClN4O/c1-16-5-6-19(13-21(16)23)26-22(28)17(14-24)15-25-18-7-9-20(10-8-18)27-11-3-2-4-12-27/h5-10,13,15,25H,2-4,11-12H2,1H3,(H,26,28)/b17-15-
InChIKeyODFBRFUESJVKLG-ICFOKQHNSA-N
XLogP5.10
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.91
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823346
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108857550
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108860495
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide
CID 108822050
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid
CID 108844878
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108817006
(Z)-2-cyano-N-cyclopentyl-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108835608
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108859625

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide (CID 108822227) is (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(N3CCCCC3)cc2)cc1Cl.
What is the InChIKey of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide?
The InChIKey is ODFBRFUESJVKLG-ICFOKQHNSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-16-5-6-19(13-21(16)23)26-22(28)17(14-24)15-25-18-7-9-20(10-8-18)27-11-3-2-4-12-27/h5-10,13,15,25H,2-4,11-12H2,1H3,(H,26,28)/b17-15-.
What are the key properties of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide?
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide has a molecular weight of 394.91 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide is sourced from PubChem (CID 108822227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).