(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide

C25H30N4O — CID 108851296

IUPAC(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\N2CCN(c3cccc(C)c3C)CC2)c(C)c1
InChIInChI=1S/C25H30N4O/c1-17-13-19(3)24(20(4)14-17)27-25(30)22(15-26)16-28-9-11-29(12-10-28)23-8-6-7-18(2)21(23)5/h6-8,13-14,16H,9-12H2,1-5H3,(H,27,30)/b22-16-
InChIKeyNJBDKDNDZCHABL-JWGURIENSA-N
MW402.54 g/mol
LogP4.40
Rot. Bonds4

About (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide

(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 108851296) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID108851296
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\N2CCN(c3cccc(C)c3C)CC2)c(C)c1
InChIInChI=1S/C25H30N4O/c1-17-13-19(3)24(20(4)14-17)27-25(30)22(15-26)16-28-9-11-29(12-10-28)23-8-6-7-18(2)21(23)5/h6-8,13-14,16H,9-12H2,1-5H3,(H,27,30)/b22-16-
InChIKeyNJBDKDNDZCHABL-JWGURIENSA-N
XLogP4.40
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.40
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'}

Analyze (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide with MolForge

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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)-N-(3-acetylphenyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 108856881
(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-propan-2-ylprop-2-enamide;hydrochloride
CID 108829748
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide
CID 108816711
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide;hydrochloride
CID 108853523
(Z)-2-cyano-3-morpholin-4-yl-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851082
(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)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851136
(Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820067
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847566

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 108851296) is (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide is Cc1cc(C)c(NC(=O)/C(C#N)=C\N2CCN(c3cccc(C)c3C)CC2)c(C)c1.
What is the InChIKey of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is NJBDKDNDZCHABL-JWGURIENSA-N. The full InChI is InChI=1S/C25H30N4O/c1-17-13-19(3)24(20(4)14-17)27-25(30)22(15-26)16-28-9-11-29(12-10-28)23-8-6-7-18(2)21(23)5/h6-8,13-14,16H,9-12H2,1-5H3,(H,27,30)/b22-16-.
What are the key properties of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 402.54 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108851296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).