ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate

C16H19NO2 — CID 70525128

IUPACethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(N(C)C2CCC2)cc1
InChIInChI=1S/C16H19NO2/c1-3-19-16(18)12-9-13-7-10-15(11-8-13)17(2)14-5-4-6-14/h7-8,10-11,14H,3-6H2,1-2H3
InChIKeyYSMDNMYZRCMVKQ-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.59
Rot. Bonds3

About ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate

ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate (PubChem CID 70525128) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate
PubChem CID70525128
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nameethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(N(C)C2CCC2)cc1
InChIInChI=1S/C16H19NO2/c1-3-19-16(18)12-9-13-7-10-15(11-8-13)17(2)14-5-4-6-14/h7-8,10-11,14H,3-6H2,1-2H3
InChIKeyYSMDNMYZRCMVKQ-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate
CID 100983176
ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate
CID 176935237
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
ethyl 2-amino-5-[cyclohexyl(methyl)amino]benzoate
CID 61305640
ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium
CID 59371812
ethyl 3-pyren-2-ylprop-2-ynoate
CID 102205484
ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate
CID 11108581
ethyl 4-[methyl(pyridin-4-yl)amino]cyclohexane-1-carboxylate
CID 115149189
ethyl 2-(4-cyano-N-methylanilino)butanoate
CID 64660938
1-[4-[cyclopentyl(methyl)amino]phenyl]propan-1-ol
CID 114066765
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate?
The IUPAC name of ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate (CID 70525128) is ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate.
What is the SMILES notation for ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate?
The canonical SMILES for ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate is CCOC(=O)C#Cc1ccc(N(C)C2CCC2)cc1.
What is the InChIKey of ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate?
The InChIKey is YSMDNMYZRCMVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-19-16(18)12-9-13-7-10-15(11-8-13)17(2)14-5-4-6-14/h7-8,10-11,14H,3-6H2,1-2H3.
What are the key properties of ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate?
ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate has a molecular weight of 257.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate is sourced from PubChem (CID 70525128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).