2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate

C20H38N2O3 — CID 141050425

IUPAC2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate
SMILESC=CCCNCCCCOCCC1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C20H38N2O3/c1-4-5-11-21-12-6-7-15-24-16-10-19-8-13-22(14-9-19)20(23)25-17-18(2)3/h4,18-19,21H,1,5-17H2,2-3H3
InChIKeyXDGBKZCAIVWPGP-UHFFFAOYSA-N
MW354.54 g/mol
LogP3.84
Rot. Bonds13

About 2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate

2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate (PubChem CID 141050425) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate
PubChem CID141050425
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Name2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate
SMILESC=CCCNCCCCOCCC1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C20H38N2O3/c1-4-5-11-21-12-6-7-15-24-16-10-19-8-13-22(14-9-19)20(23)25-17-18(2)3/h4,18-19,21H,1,5-17H2,2-3H3
InChIKeyXDGBKZCAIVWPGP-UHFFFAOYSA-N
XLogP3.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate 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 2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate (CID 141050425) is 2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate is C=CCCNCCCCOCCC1CCN(C(=O)OCC(C)C)CC1.
What is the InChIKey of 2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is XDGBKZCAIVWPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O3/c1-4-5-11-21-12-6-7-15-24-16-10-19-8-13-22(14-9-19)20(23)25-17-18(2)3/h4,18-19,21H,1,5-17H2,2-3H3.
What are the key properties of 2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate?
2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 354.54 g/mol, XLogP of 3.84, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 141050425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).