(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide

C21H23ClN6O — CID 108859625

IUPAC(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
SMILESCN1CCN(c2ccc(N/C=C(/C#N)C(=O)Nc3ccc(N)cc3Cl)cc2)CC1
InChIInChI=1S/C21H23ClN6O/c1-27-8-10-28(11-9-27)18-5-3-17(4-6-18)25-14-15(13-23)21(29)26-20-7-2-16(24)12-19(20)22/h2-7,12,14,25H,8-11,24H2,1H3,(H,26,29)/b15-14-
InChIKeyHMWLQEJDFPCMHF-PFONDFGASA-N
MW410.91 g/mol
LogP3.13
Rot. Bonds5

About (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide

(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide (PubChem CID 108859625) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
PubChem CID108859625
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
SMILESCN1CCN(c2ccc(N/C=C(/C#N)C(=O)Nc3ccc(N)cc3Cl)cc2)CC1
InChIInChI=1S/C21H23ClN6O/c1-27-8-10-28(11-9-27)18-5-3-17(4-6-18)25-14-15(13-23)21(29)26-20-7-2-16(24)12-19(20)22/h2-7,12,14,25H,8-11,24H2,1H3,(H,26,29)/b15-14-
InChIKeyHMWLQEJDFPCMHF-PFONDFGASA-N
XLogP3.13
TPSA97.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108859211
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108859451
(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108860495
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108817006
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108859903
ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
CID 108824091
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108822227
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide
CID 108859513
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108859491
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108859233
(Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108833760

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
The IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide (CID 108859625) is (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide is CN1CCN(c2ccc(N/C=C(/C#N)C(=O)Nc3ccc(N)cc3Cl)cc2)CC1.
What is the InChIKey of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
The InChIKey is HMWLQEJDFPCMHF-PFONDFGASA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-27-8-10-28(11-9-27)18-5-3-17(4-6-18)25-14-15(13-23)21(29)26-20-7-2-16(24)12-19(20)22/h2-7,12,14,25H,8-11,24H2,1H3,(H,26,29)/b15-14-.
What are the key properties of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide has a molecular weight of 410.91 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide is sourced from PubChem (CID 108859625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).