(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide

C22H23N5O3 — CID 108816711

IUPAC(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)Nc3ccccc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C22H23N5O3/c1-16-6-5-9-20(17(16)2)26-12-10-25(11-13-26)15-18(14-23)22(28)24-19-7-3-4-8-21(19)27(29)30/h3-9,15H,10-13H2,1-2H3,(H,24,28)/b18-15-
InChIKeyMMNIMRSPNKYTBN-SDXDJHTJSA-N
MW405.46 g/mol
LogP3.38
Rot. Bonds5

About (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 108816711) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide
PubChem CID108816711
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)Nc3ccccc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C22H23N5O3/c1-16-6-5-9-20(17(16)2)26-12-10-25(11-13-26)15-18(14-23)22(28)24-19-7-3-4-8-21(19)27(29)30/h3-9,15H,10-13H2,1-2H3,(H,24,28)/b18-15-
InChIKeyMMNIMRSPNKYTBN-SDXDJHTJSA-N
XLogP3.38
TPSA102.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855389
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide;hydrochloride
CID 108853523
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816694
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860234
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851296
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-propan-2-ylprop-2-enamide;hydrochloride
CID 108829748
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 108856881
(Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
CID 108834578
2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride
CID 108845700
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide
CID 108816594
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108821538
(Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816537

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide (CID 108816711) is (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide is Cc1cccc(N2CCN(/C=C(/C#N)C(=O)Nc3ccccc3[N+](=O)[O-])CC2)c1C.
What is the InChIKey of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is MMNIMRSPNKYTBN-SDXDJHTJSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-16-6-5-9-20(17(16)2)26-12-10-25(11-13-26)15-18(14-23)22(28)24-19-7-3-4-8-21(19)27(29)30/h3-9,15H,10-13H2,1-2H3,(H,24,28)/b18-15-.
What are the key properties of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 405.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108816711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).