(E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C24H31N3O — CID 56517919

IUPAC(E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)NCc2ccccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C24H31N3O/c1-19(2)21-11-8-20(9-12-21)10-13-24(28)25-18-22-6-4-5-7-23(22)27-16-14-26(3)15-17-27/h4-13,19H,14-18H2,1-3H3,(H,25,28)/b13-10+
InChIKeyAEJKARMZNAAGDU-JLHYYAGUSA-N
MW377.53 g/mol
LogP3.89
Rot. Bonds6

About (E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 56517919) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is (E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID56517919
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name(E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)NCc2ccccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C24H31N3O/c1-19(2)21-11-8-20(9-12-21)10-13-24(28)25-18-22-6-4-5-7-23(22)27-16-14-26(3)15-17-27/h4-13,19H,14-18H2,1-3H3,(H,25,28)/b13-10+
InChIKeyAEJKARMZNAAGDU-JLHYYAGUSA-N
XLogP3.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.89
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

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 56517524
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2,2-diphenylacetamide
CID 56518010
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 56517826
(E)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1491042
(E)-N-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]-3-phenylprop-2-enamide
CID 11826347
(E)-N-(2-morpholin-4-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1291388
(Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide
CID 56517388
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]octanamide
CID 56517889
(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenoxy-2-phenylacetamide
CID 56517105
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide
CID 56518359
3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767687

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 56517919) is (E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)NCc2ccccc2N2CCN(C)CC2)cc1.
What is the InChIKey of (E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is AEJKARMZNAAGDU-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H31N3O/c1-19(2)21-11-8-20(9-12-21)10-13-24(28)25-18-22-6-4-5-7-23(22)27-16-14-26(3)15-17-27/h4-13,19H,14-18H2,1-3H3,(H,25,28)/b13-10+.
What are the key properties of (E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 377.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 56517919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).