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

C34H33N3O2 — CID 17271699

IUPAC(E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C34H33N3O2/c1-26-16-18-27(19-17-26)20-21-32(38)35-31-15-9-8-14-30(31)34(39)37-24-22-36(23-25-37)33(28-10-4-2-5-11-28)29-12-6-3-7-13-29/h2-21,33H,22-25H2,1H3,(H,35,38)/b21-20+
InChIKeyIZWPXKKZKJEDLW-QZQOTICOSA-N
MW515.66 g/mol
LogP6.19
Rot. Bonds7

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

(E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 17271699) has the molecular formula C34H33N3O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is (E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID17271699
Molecular FormulaC34H33N3O2
Molecular Weight515.66 g/mol
Exact Mass515.26
IUPAC Name(E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C34H33N3O2/c1-26-16-18-27(19-17-26)20-21-32(38)35-31-15-9-8-14-30(31)34(39)37-24-22-36(23-25-37)33(28-10-4-2-5-11-28)29-12-6-3-7-13-29/h2-21,33H,22-25H2,1H3,(H,35,38)/b21-20+
InChIKeyIZWPXKKZKJEDLW-QZQOTICOSA-N
XLogP6.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 56.19
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)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227491
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 4948233
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 4948035
(E)-3-(4-methylphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234122
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 4930482
1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 139840043
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4948227
(E)-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 6234930
N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 34735632
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6234931
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 4948276

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide (CID 17271699) is (E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of (E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is IZWPXKKZKJEDLW-QZQOTICOSA-N. The full InChI is InChI=1S/C34H33N3O2/c1-26-16-18-27(19-17-26)20-21-32(38)35-31-15-9-8-14-30(31)34(39)37-24-22-36(23-25-37)33(28-10-4-2-5-11-28)29-12-6-3-7-13-29/h2-21,33H,22-25H2,1H3,(H,35,38)/b21-20+.
What are the key properties of (E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 515.66 g/mol, XLogP of 6.19, 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-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 17271699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).