molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate

C21H33NO5 — CID 144759601

IUPACmolecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate
SMILESC=C(C)N1CCCCC1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1.[H][H]
InChIInChI=1S/C21H31NO5.H2/c1-15(2)22-11-7-6-10-17(22)21(23)27-12-8-9-16-13-18(24-3)20(26-5)19(14-16)25-4;/h13-14,17H,1,6-12H2,2-5H3;1H
InChIKeyISSACPMNDWCCSY-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.82
Rot. Bonds9

About molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate

molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate (PubChem CID 144759601) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemolecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate
PubChem CID144759601
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Namemolecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate
SMILESC=C(C)N1CCCCC1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1.[H][H]
InChIInChI=1S/C21H31NO5.H2/c1-15(2)22-11-7-6-10-17(22)21(23)27-12-8-9-16-13-18(24-3)20(26-5)19(14-16)25-4;/h13-14,17H,1,6-12H2,2-5H3;1H
InChIKeyISSACPMNDWCCSY-UHFFFAOYSA-N
XLogP3.82
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-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 molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate?
The IUPAC name of molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate (CID 144759601) is molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate.
What is the SMILES notation for molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate?
The canonical SMILES for molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate is C=C(C)N1CCCCC1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1.[H][H].
What is the InChIKey of molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate?
The InChIKey is ISSACPMNDWCCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5.H2/c1-15(2)22-11-7-6-10-17(22)21(23)27-12-8-9-16-13-18(24-3)20(26-5)19(14-16)25-4;/h13-14,17H,1,6-12H2,2-5H3;1H.
What are the key properties of molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate?
molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate is sourced from PubChem (CID 144759601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).