benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate

C24H27N3O4 — CID 10047813

IUPACbenzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate
SMILESO=C(CCNC(=O)C1CCCN(C(=O)/C=C/c2ccncc2)C1)OCc1ccccc1
InChIInChI=1S/C24H27N3O4/c28-22(9-8-19-10-13-25-14-11-19)27-16-4-7-21(17-27)24(30)26-15-12-23(29)31-18-20-5-2-1-3-6-20/h1-3,5-6,8-11,13-14,21H,4,7,12,15-18H2,(H,26,30)/b9-8+
InChIKeyCNGJZIYPLREUDO-CMDGGOBGSA-N
MW421.50 g/mol
LogP2.58
Rot. Bonds8

About benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate

benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate (PubChem CID 10047813) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate
PubChem CID10047813
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namebenzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate
SMILESO=C(CCNC(=O)C1CCCN(C(=O)/C=C/c2ccncc2)C1)OCc1ccccc1
InChIInChI=1S/C24H27N3O4/c28-22(9-8-19-10-13-25-14-11-19)27-16-4-7-21(17-27)24(30)26-15-12-23(29)31-18-20-5-2-1-3-6-20/h1-3,5-6,8-11,13-14,21H,4,7,12,15-18H2,(H,26,30)/b9-8+
InChIKeyCNGJZIYPLREUDO-CMDGGOBGSA-N
XLogP2.58
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate 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 benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate?
The IUPAC name of benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate (CID 10047813) is benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate is O=C(CCNC(=O)C1CCCN(C(=O)/C=C/c2ccncc2)C1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate?
The InChIKey is CNGJZIYPLREUDO-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H27N3O4/c28-22(9-8-19-10-13-25-14-11-19)27-16-4-7-21(17-27)24(30)26-15-12-23(29)31-18-20-5-2-1-3-6-20/h1-3,5-6,8-11,13-14,21H,4,7,12,15-18H2,(H,26,30)/b9-8+.
What are the key properties of benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate?
benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate has a molecular weight of 421.50 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 10047813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).