(Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide

C17H23N5O2 — CID 108863685

IUPAC(Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)NCCN2CCNCC2)cc1
InChIInChI=1S/C17H23N5O2/c1-24-16-4-2-15(3-5-16)21-13-14(12-18)17(23)20-8-11-22-9-6-19-7-10-22/h2-5,13,19,21H,6-11H2,1H3,(H,20,23)/b14-13-
InChIKeyCUPCKJVKDDAMDM-YPKPFQOOSA-N
MW329.40 g/mol
LogP0.54
Rot. Bonds7

About (Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide

(Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide (PubChem CID 108863685) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
PubChem CID108863685
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)NCCN2CCNCC2)cc1
InChIInChI=1S/C17H23N5O2/c1-24-16-4-2-15(3-5-16)21-13-14(12-18)17(23)20-8-11-22-9-6-19-7-10-22/h2-5,13,19,21H,6-11H2,1H3,(H,20,23)/b14-13-
InChIKeyCUPCKJVKDDAMDM-YPKPFQOOSA-N
XLogP0.54
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.54
H-Bond Donors ≤ 53
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'}

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Related Compounds

methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate
CID 108864051
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864175
(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-piperazin-1-ylethylamino)prop-2-enamide
CID 108838883
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-2-cyano-3-(2-methoxyethylamino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863711
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864075
(Z)-2-cyano-3-(2,5-difluoroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864251
methyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate
CID 108864271
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-(propan-2-ylamino)prop-2-enamide
CID 108863691
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862882
(Z)-2-cyano-3-(2,4-dichloroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863687
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863060

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide (CID 108863685) is (Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide is COc1ccc(N/C=C(/C#N)C(=O)NCCN2CCNCC2)cc1.
What is the InChIKey of (Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The InChIKey is CUPCKJVKDDAMDM-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-24-16-4-2-15(3-5-16)21-13-14(12-18)17(23)20-8-11-22-9-6-19-7-10-22/h2-5,13,19,21H,6-11H2,1H3,(H,20,23)/b14-13-.
What are the key properties of (Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
(Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide has a molecular weight of 329.40 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 108863685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).