methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate

C14H20N2O3 — CID 62833574

IUPACmethyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
SMILESCCNCCC(=O)Nc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C14H20N2O3/c1-4-15-8-7-13(17)16-12-9-11(14(18)19-3)6-5-10(12)2/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyPFUSAEPHUXYUSN-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.72
Rot. Bonds6

About methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate

methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate (PubChem CID 62833574) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
PubChem CID62833574
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
SMILESCCNCCC(=O)Nc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C14H20N2O3/c1-4-15-8-7-13(17)16-12-9-11(14(18)19-3)6-5-10(12)2/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyPFUSAEPHUXYUSN-UHFFFAOYSA-N
XLogP1.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate
CID 92671993
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 4-methyl-3-[3-(2-methylphenoxy)propanoylamino]benzoate
CID 8920295
methyl 3-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 7840872
methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
CID 2673216
methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate
CID 9378196
methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
CID 18279293
methyl 4-methyl-3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate
CID 2673308

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate (CID 62833574) is methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate is CCNCCC(=O)Nc1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate?
The InChIKey is PFUSAEPHUXYUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-15-8-7-13(17)16-12-9-11(14(18)19-3)6-5-10(12)2/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate?
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate has a molecular weight of 264.32 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate is sourced from PubChem (CID 62833574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).