(E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide

C23H27N3O2 — CID 55708952

IUPAC(E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C23H27N3O2/c1-18-4-3-5-19(16-18)8-11-22(27)24-17-20-6-9-21(10-7-20)23(28)26-14-12-25(2)13-15-26/h3-11,16H,12-15,17H2,1-2H3,(H,24,27)/b11-8+
InChIKeyJZVJRILXDALOCU-DHZHZOJOSA-N
MW377.49 g/mol
LogP2.71
Rot. Bonds5

About (E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide

(E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide (PubChem CID 55708952) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide
PubChem CID55708952
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name(E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C23H27N3O2/c1-18-4-3-5-19(16-18)8-11-22(27)24-17-20-6-9-21(10-7-20)23(28)26-14-12-25(2)13-15-26/h3-11,16H,12-15,17H2,1-2H3,(H,24,27)/b11-8+
InChIKeyJZVJRILXDALOCU-DHZHZOJOSA-N
XLogP2.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.71
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-(2,3-dihydro-1-benzofuran-5-yl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 55708804
(E)-3-(3-methoxyphenyl)-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]prop-2-enamide
CID 32861859
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818154
(E)-3-(3-methylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 51306257
N-benzyl-4-(3-methylbenzoyl)piperazine-1-carboxamide
CID 23855406
4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid
CID 67079345
4-methyl-N-[(E)-2-(3-methylphenyl)ethenyl]piperazine-1-carboxamide
CID 108905426
5-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 55959743
N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 139762296
5-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-1-phenylpyrazole-3-carboxamide
CID 55780170
2-(3-methoxy-4-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]acetamide
CID 55709108
2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60903513

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide (CID 55708952) is (E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide is Cc1cccc(/C=C/C(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1.
What is the InChIKey of (E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide?
The InChIKey is JZVJRILXDALOCU-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-18-4-3-5-19(16-18)8-11-22(27)24-17-20-6-9-21(10-7-20)23(28)26-14-12-25(2)13-15-26/h3-11,16H,12-15,17H2,1-2H3,(H,24,27)/b11-8+.
What are the key properties of (E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide?
(E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide has a molecular weight of 377.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 55708952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).