methyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate

C22H22N2O2 — CID 175335587

IUPACmethyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(C)c2cncc(-c3ccccc3)c2)c1
InChIInChI=1S/C22H22N2O2/c1-15-9-10-18(22(25)26-3)12-21(15)24-16(2)19-11-20(14-23-13-19)17-7-5-4-6-8-17/h4-14,16,24H,1-3H3
InChIKeyNKTQWWISGIOCML-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.02
Rot. Bonds5

About methyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate

methyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate (PubChem CID 175335587) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate
PubChem CID175335587
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Namemethyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(C)c2cncc(-c3ccccc3)c2)c1
InChIInChI=1S/C22H22N2O2/c1-15-9-10-18(22(25)26-3)12-21(15)24-16(2)19-11-20(14-23-13-19)17-7-5-4-6-8-17/h4-14,16,24H,1-3H3
InChIKeyNKTQWWISGIOCML-UHFFFAOYSA-N
XLogP5.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate
CID 43684479
methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate
CID 65192221
methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate
CID 43680459
methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate
CID 9378196
4-methyl-3-[1-(3-methylphenyl)ethylamino]benzoic acid
CID 43787480
methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate
CID 141277770
3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid
CID 43727547
methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
CID 66130097
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
methyl 5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]pyridine-3-carboxylate
CID 164556584
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate (CID 175335587) is methyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate is COC(=O)c1ccc(C)c(NC(C)c2cncc(-c3ccccc3)c2)c1.
What is the InChIKey of methyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate?
The InChIKey is NKTQWWISGIOCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-15-9-10-18(22(25)26-3)12-21(15)24-16(2)19-11-20(14-23-13-19)17-7-5-4-6-8-17/h4-14,16,24H,1-3H3.
What are the key properties of methyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate?
methyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate has a molecular weight of 346.43 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate is sourced from PubChem (CID 175335587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).