3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide

C27H27N3O2 — CID 71951918

IUPAC3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C=Cc4ccccc4)CC3)cc2)c1
InChIInChI=1S/C27H27N3O2/c1-21-6-5-9-23(20-21)27(32)28-24-11-13-25(14-12-24)29-16-18-30(19-17-29)26(31)15-10-22-7-3-2-4-8-22/h2-15,20H,16-19H2,1H3,(H,28,32)
InChIKeyRBIUGVCILVPNPO-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.61
Rot. Bonds5

About 3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide

3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 71951918) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID71951918
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C=Cc4ccccc4)CC3)cc2)c1
InChIInChI=1S/C27H27N3O2/c1-21-6-5-9-23(20-21)27(32)28-24-11-13-25(14-12-24)29-16-18-30(19-17-29)26(31)15-10-22-7-3-2-4-8-22/h2-15,20H,16-19H2,1H3,(H,28,32)
InChIKeyRBIUGVCILVPNPO-UHFFFAOYSA-N
XLogP4.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide
CID 17050493
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 3738760
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3-methylbenzamide
CID 112502797
2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
CID 71951924
3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057923
2-cyano-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]acetamide
CID 168522760
3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913423
4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913925
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3732443
5-(4-chlorophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17358518
2-(4-chloro-3-methylphenoxy)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide
CID 17358425

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide (CID 71951918) is 3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C=Cc4ccccc4)CC3)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is RBIUGVCILVPNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-21-6-5-9-23(20-21)27(32)28-24-11-13-25(14-12-24)29-16-18-30(19-17-29)26(31)15-10-22-7-3-2-4-8-22/h2-15,20H,16-19H2,1H3,(H,28,32).
What are the key properties of 3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide?
3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 425.53 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 71951918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).