2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide

C21H22N4O2 — CID 7693920

IUPAC2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H22N4O2/c1-27-20-9-7-18(8-10-20)23-21(26)17(15-22)16-24-11-13-25(14-12-24)19-5-3-2-4-6-19/h2-10,16H,11-14H2,1H3,(H,23,26)
InChIKeyDTKQRYHPMFWIJY-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.86
Rot. Bonds5

About 2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide

2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide (PubChem CID 7693920) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
PubChem CID7693920
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H22N4O2/c1-27-20-9-7-18(8-10-20)23-21(26)17(15-22)16-24-11-13-25(14-12-24)19-5-3-2-4-6-19/h2-10,16H,11-14H2,1H3,(H,23,26)
InChIKeyDTKQRYHPMFWIJY-UHFFFAOYSA-N
XLogP2.86
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-cyano-N-(4-methoxyphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108828618
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 98348176
(Z)-N-(4-acetylphenyl)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108856509
(Z)-2-cyano-N-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108853152
(E)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenylprop-2-enamide
CID 7709920
(Z)-2-cyano-N-(4-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108817437
4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108823404
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108858374
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815215
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827506
(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826405
(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847382

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide (CID 7693920) is 2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide is COc1ccc(NC(=O)C(C#N)=CN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide?
The InChIKey is DTKQRYHPMFWIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-27-20-9-7-18(8-10-20)23-21(26)17(15-22)16-24-11-13-25(14-12-24)19-5-3-2-4-6-19/h2-10,16H,11-14H2,1H3,(H,23,26).
What are the key properties of 2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide?
2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide has a molecular weight of 362.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 7693920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).