(E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide

C25H30N6O — CID 24525550

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
SMILESCCN1CCN(c2ccc(NC(=O)/C=C/c3cn(Cc4ccccc4)nn3)cc2C)CC1
InChIInChI=1S/C25H30N6O/c1-3-29-13-15-30(16-14-29)24-11-9-22(17-20(24)2)26-25(32)12-10-23-19-31(28-27-23)18-21-7-5-4-6-8-21/h4-12,17,19H,3,13-16,18H2,1-2H3,(H,26,32)/b12-10+
InChIKeyVWKZZCLWDHZTFV-ZRDIBKRKSA-N
MW430.56 g/mol
LogP3.43
Rot. Bonds7

About (E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide (PubChem CID 24525550) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
PubChem CID24525550
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
SMILESCCN1CCN(c2ccc(NC(=O)/C=C/c3cn(Cc4ccccc4)nn3)cc2C)CC1
InChIInChI=1S/C25H30N6O/c1-3-29-13-15-30(16-14-29)24-11-9-22(17-20(24)2)26-25(32)12-10-23-19-31(28-27-23)18-21-7-5-4-6-8-21/h4-12,17,19H,3,13-16,18H2,1-2H3,(H,26,32)/b12-10+
InChIKeyVWKZZCLWDHZTFV-ZRDIBKRKSA-N
XLogP3.43
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9072731
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
(E)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-3-thiophen-2-ylprop-2-enamide
CID 27050693
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 9070523
(E)-3-(1-benzyltriazol-4-yl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 26687426
(E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide
CID 26703610
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 26688818
(E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072642
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 26831243
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 39727327

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide (CID 24525550) is (E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide is CCN1CCN(c2ccc(NC(=O)/C=C/c3cn(Cc4ccccc4)nn3)cc2C)CC1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide?
The InChIKey is VWKZZCLWDHZTFV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H30N6O/c1-3-29-13-15-30(16-14-29)24-11-9-22(17-20(24)2)26-25(32)12-10-23-19-31(28-27-23)18-21-7-5-4-6-8-21/h4-12,17,19H,3,13-16,18H2,1-2H3,(H,26,32)/b12-10+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide has a molecular weight of 430.56 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 24525550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).