(E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide

C23H28FN3O — CID 98732284

IUPAC(E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
SMILESCCN1CCN(Cc2ccccc2CNC(=O)/C=C/c2cccc(F)c2)CC1
InChIInChI=1S/C23H28FN3O/c1-2-26-12-14-27(15-13-26)18-21-8-4-3-7-20(21)17-25-23(28)11-10-19-6-5-9-22(24)16-19/h3-11,16H,2,12-15,17-18H2,1H3,(H,25,28)/b11-10+
InChIKeyUZICNHVUSINQRO-ZHACJKMWSA-N
MW381.50 g/mol
LogP3.29
Rot. Bonds7

About (E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide

(E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 98732284) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is (E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
PubChem CID98732284
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name(E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
SMILESCCN1CCN(Cc2ccccc2CNC(=O)/C=C/c2cccc(F)c2)CC1
InChIInChI=1S/C23H28FN3O/c1-2-26-12-14-27(15-13-26)18-21-8-4-3-7-20(21)17-25-23(28)11-10-19-6-5-9-22(24)16-19/h3-11,16H,2,12-15,17-18H2,1H3,(H,25,28)/b11-10+
InChIKeyUZICNHVUSINQRO-ZHACJKMWSA-N
XLogP3.29
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 4810781
(E)-3-(3-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740186
(E)-3-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8968951
(E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 98732214
(E)-3-(3-chlorophenyl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481219
(E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8623792
3-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-5-fluorobenzamide
CID 55715109
(E)-N-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]-3-phenylprop-2-enamide
CID 11826347
(E)-3-(2-fluorophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8969489
(E)-3-(4-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740120
3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 84761715
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 47029367

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide (CID 98732284) is (E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide is CCN1CCN(Cc2ccccc2CNC(=O)/C=C/c2cccc(F)c2)CC1.
What is the InChIKey of (E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is UZICNHVUSINQRO-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-2-26-12-14-27(15-13-26)18-21-8-4-3-7-20(21)17-25-23(28)11-10-19-6-5-9-22(24)16-19/h3-11,16H,2,12-15,17-18H2,1H3,(H,25,28)/b11-10+.
What are the key properties of (E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide?
(E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 381.50 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 98732284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).