(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide

C22H28N4O2 — CID 52915265

IUPAC(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn[nH]c1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H28N4O2/c27-21(10-9-19-16-24-25-17-19)23-13-5-4-6-18-11-14-26(15-12-18)22(28)20-7-2-1-3-8-20/h1-3,7-10,16-18H,4-6,11-15H2,(H,23,27)(H,24,25)/b10-9+
InChIKeyDBMDBVVBQVMCOR-MDZDMXLPSA-N
MW380.49 g/mol
LogP3.26
Rot. Bonds8

About (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide

(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide (PubChem CID 52915265) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide
PubChem CID52915265
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn[nH]c1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H28N4O2/c27-21(10-9-19-16-24-25-17-19)23-13-5-4-6-18-11-14-26(15-12-18)22(28)20-7-2-1-3-8-20/h1-3,7-10,16-18H,4-6,11-15H2,(H,23,27)(H,24,25)/b10-9+
InChIKeyDBMDBVVBQVMCOR-MDZDMXLPSA-N
XLogP3.26
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide (CID 52915265) is (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide is O=C(/C=C/c1cn[nH]c1)NCCCCC1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide?
The InChIKey is DBMDBVVBQVMCOR-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-21(10-9-19-16-24-25-17-19)23-13-5-4-6-18-11-14-26(15-12-18)22(28)20-7-2-1-3-8-20/h1-3,7-10,16-18H,4-6,11-15H2,(H,23,27)(H,24,25)/b10-9+.
What are the key properties of (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide?
(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide has a molecular weight of 380.49 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 52915265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).