N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide

C26H29N3O2 — CID 76860309

IUPACN-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide
SMILESO=C(NC1CC1)c1ccc(C=CC(=O)N2CCN(CC=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H29N3O2/c30-25(15-10-22-8-11-23(12-9-22)26(31)27-24-13-14-24)29-19-17-28(18-20-29)16-4-7-21-5-2-1-3-6-21/h1-12,15,24H,13-14,16-20H2,(H,27,31)
InChIKeyDWDQMSASDLSCMR-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.45
Rot. Bonds7

About N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide

N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide (PubChem CID 76860309) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide
PubChem CID76860309
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC NameN-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide
SMILESO=C(NC1CC1)c1ccc(C=CC(=O)N2CCN(CC=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H29N3O2/c30-25(15-10-22-8-11-23(12-9-22)26(31)27-24-13-14-24)29-19-17-28(18-20-29)16-4-7-21-5-2-1-3-6-21/h1-12,15,24H,13-14,16-20H2,(H,27,31)
InChIKeyDWDQMSASDLSCMR-UHFFFAOYSA-N
XLogP3.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide (CID 76860309) is N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide is O=C(NC1CC1)c1ccc(C=CC(=O)N2CCN(CC=Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide?
The InChIKey is DWDQMSASDLSCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c30-25(15-10-22-8-11-23(12-9-22)26(31)27-24-13-14-24)29-19-17-28(18-20-29)16-4-7-21-5-2-1-3-6-21/h1-12,15,24H,13-14,16-20H2,(H,27,31).
What are the key properties of N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide?
N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide has a molecular weight of 415.54 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide is sourced from PubChem (CID 76860309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).