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

C23H29N3O2 — CID 51031047

IUPAC(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrrol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc[nH]1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H29N3O2/c27-22(12-11-21-10-6-16-24-21)25-15-5-4-7-19-13-17-26(18-14-19)23(28)20-8-2-1-3-9-20/h1-3,6,8-12,16,19,24H,4-5,7,13-15,17-18H2,(H,25,27)/b12-11+
InChIKeyGGYQXCAHRCUXDL-VAWYXSNFSA-N
MW379.50 g/mol
LogP3.87
Rot. Bonds8

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

(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrrol-2-yl)prop-2-enamide (PubChem CID 51031047) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrrol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrrol-2-yl)prop-2-enamide
PubChem CID51031047
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrrol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc[nH]1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H29N3O2/c27-22(12-11-21-10-6-16-24-21)25-15-5-4-7-19-13-17-26(18-14-19)23(28)20-8-2-1-3-9-20/h1-3,6,8-12,16,19,24H,4-5,7,13-15,17-18H2,(H,25,27)/b12-11+
InChIKeyGGYQXCAHRCUXDL-VAWYXSNFSA-N
XLogP3.87
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrrol-2-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrrol-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrrol-2-yl)prop-2-enamide (CID 51031047) is (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrrol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrrol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrrol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc[nH]1)NCCCCC1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrrol-2-yl)prop-2-enamide?
The InChIKey is GGYQXCAHRCUXDL-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H29N3O2/c27-22(12-11-21-10-6-16-24-21)25-15-5-4-7-19-13-17-26(18-14-19)23(28)20-8-2-1-3-9-20/h1-3,6,8-12,16,19,24H,4-5,7,13-15,17-18H2,(H,25,27)/b12-11+.
What are the key properties of (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrrol-2-yl)prop-2-enamide?
(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrrol-2-yl)prop-2-enamide has a molecular weight of 379.50 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrrol-2-yl)prop-2-enamide is sourced from PubChem (CID 51031047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).