ethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate

C18H21NO2 — CID 155518361

IUPACethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=CC#Cc2cccc(C)c2)CC1
InChIInChI=1S/C18H21NO2/c1-3-21-18(20)19-12-10-16(11-13-19)7-5-9-17-8-4-6-15(2)14-17/h4,6-8,14H,3,10-13H2,1-2H3
InChIKeyDZXSEYITFJOIRX-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.53
Rot. Bonds1

About ethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate

ethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate (PubChem CID 155518361) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate
PubChem CID155518361
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Nameethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=CC#Cc2cccc(C)c2)CC1
InChIInChI=1S/C18H21NO2/c1-3-21-18(20)19-12-10-16(11-13-19)7-5-9-17-8-4-6-15(2)14-17/h4,6-8,14H,3,10-13H2,1-2H3
InChIKeyDZXSEYITFJOIRX-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate (CID 155518361) is ethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate is CCOC(=O)N1CCC(=CC#Cc2cccc(C)c2)CC1.
What is the InChIKey of ethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate?
The InChIKey is DZXSEYITFJOIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-3-21-18(20)19-12-10-16(11-13-19)7-5-9-17-8-4-6-15(2)14-17/h4,6-8,14H,3,10-13H2,1-2H3.
What are the key properties of ethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate?
ethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-methylphenyl)prop-2-ynylidene]piperidine-1-carboxylate is sourced from PubChem (CID 155518361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).