ethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate

C21H29NO2 — CID 144819152

IUPACethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate
SMILESCC.CCc1cccc(CCc2ccc(C(=O)OC)cc2)c1NC
InChIInChI=1S/C19H23NO2.C2H6/c1-4-15-6-5-7-16(18(15)20-2)11-8-14-9-12-17(13-10-14)19(21)22-3;1-2/h5-7,9-10,12-13,20H,4,8,11H2,1-3H3;1-2H3
InChIKeySCZCYQSTLVWIKL-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.89
Rot. Bonds6

About ethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate

ethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate (PubChem CID 144819152) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is ethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate.

Molecular Properties

Compound Nameethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate
PubChem CID144819152
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Nameethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate
SMILESCC.CCc1cccc(CCc2ccc(C(=O)OC)cc2)c1NC
InChIInChI=1S/C19H23NO2.C2H6/c1-4-15-6-5-7-16(18(15)20-2)11-8-14-9-12-17(13-10-14)19(21)22-3;1-2/h5-7,9-10,12-13,20H,4,8,11H2,1-3H3;1-2H3
InChIKeySCZCYQSTLVWIKL-UHFFFAOYSA-N
XLogP4.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[2-[2-methyl-4-(methylamino)phenyl]ethyl]benzoate
CID 118892450
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate
CID 171933762
methyl 4-[3-(2-ethyl-5-hydroxyphenyl)propyl]benzoate
CID 67764675
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate
CID 20544947
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate?
The IUPAC name of ethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate (CID 144819152) is ethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate.
What is the SMILES notation for ethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate?
The canonical SMILES for ethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate is CC.CCc1cccc(CCc2ccc(C(=O)OC)cc2)c1NC.
What is the InChIKey of ethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate?
The InChIKey is SCZCYQSTLVWIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2.C2H6/c1-4-15-6-5-7-16(18(15)20-2)11-8-14-9-12-17(13-10-14)19(21)22-3;1-2/h5-7,9-10,12-13,20H,4,8,11H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate?
ethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate has a molecular weight of 327.47 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate is sourced from PubChem (CID 144819152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).