4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate

C23H31NO3 — CID 143127807

IUPAC4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate
SMILESCCOC=O.CN1CCC(OC(C2=CCC=CC=C2)c2ccccc2)CC1
InChIInChI=1S/C20H25NO.C3H6O2/c1-21-15-13-19(14-16-21)22-20(18-11-7-4-8-12-18)17-9-5-2-3-6-10-17;1-2-5-3-4/h2-5,7-12,19-20H,6,13-16H2,1H3;3H,2H2,1H3
InChIKeyZCRNEGWCPZGMPU-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.46
Rot. Bonds6

About 4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate

4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate (PubChem CID 143127807) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate.

Molecular Properties

Compound Name4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate
PubChem CID143127807
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate
SMILESCCOC=O.CN1CCC(OC(C2=CCC=CC=C2)c2ccccc2)CC1
InChIInChI=1S/C20H25NO.C3H6O2/c1-21-15-13-19(14-16-21)22-20(18-11-7-4-8-12-18)17-9-5-2-3-6-10-17;1-2-5-3-4/h2-5,7-12,19-20H,6,13-16H2,1H3;3H,2H2,1H3
InChIKeyZCRNEGWCPZGMPU-UHFFFAOYSA-N
XLogP4.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate with MolForge

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

Launch Full Analysis

Related Compounds

4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine
CID 19874379
ethyl 2-(1-methylpiperidin-4-yl)oxy-2-phenylacetate
CID 66835932
ethane;1-methyl-4-(2-methyl-1-phenylpropoxy)piperidine;propane
CID 143176394
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393
ethyl 2-(4-benzhydryloxypiperidin-1-yl)propanoate;hydrochloride
CID 70366449
2-(1-methylpiperidin-4-yl)-2-phenylacetaldehyde
CID 105471541
4-benzhydryloxy-1-propan-2-ylpiperidine
CID 59898734
cyclohepta-1,4,6-trien-1-yl(phenyl)methanol;ethane
CID 143019202
4-[bis(4-fluorophenyl)methoxy]-1-methylpiperidine;(E)-but-2-enedioic acid
CID 19874421
4-[bis(4-fluorophenyl)methoxy]-1-methylpiperidine;but-2-enedioic acid
CID 67831676
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate
CID 150642644

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate?
The IUPAC name of 4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate (CID 143127807) is 4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate.
What is the SMILES notation for 4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate?
The canonical SMILES for 4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate is CCOC=O.CN1CCC(OC(C2=CCC=CC=C2)c2ccccc2)CC1.
What is the InChIKey of 4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate?
The InChIKey is ZCRNEGWCPZGMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO.C3H6O2/c1-21-15-13-19(14-16-21)22-20(18-11-7-4-8-12-18)17-9-5-2-3-6-10-17;1-2-5-3-4/h2-5,7-12,19-20H,6,13-16H2,1H3;3H,2H2,1H3.
What are the key properties of 4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate?
4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate has a molecular weight of 369.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohepta-1,4,6-trien-1-yl(phenyl)methoxy]-1-methylpiperidine;ethyl formate is sourced from PubChem (CID 143127807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).