methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate

C14H20N2O3 — CID 54880678

IUPACmethyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate
SMILESCOC(=O)CCNCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20N2O3/c1-11-3-5-12(6-4-11)14(18)16-10-9-15-8-7-13(17)19-2/h3-6,15H,7-10H2,1-2H3,(H,16,18)
InChIKeyMLAIGALNCXUYJX-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.88
Rot. Bonds7

About methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate

methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate (PubChem CID 54880678) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate
PubChem CID54880678
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate
SMILESCOC(=O)CCNCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20N2O3/c1-11-3-5-12(6-4-11)14(18)16-10-9-15-8-7-13(17)19-2/h3-6,15H,7-10H2,1-2H3,(H,16,18)
InChIKeyMLAIGALNCXUYJX-UHFFFAOYSA-N
XLogP0.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.88
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 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate
CID 59803620
N-[2-(butylamino)ethyl]-4-methylbenzamide
CID 54880787
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
4-methyl-N-[2-(2-propoxyethylamino)ethyl]benzamide
CID 106451707
N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide
CID 54880736
methyl 2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate
CID 104644043
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-[2-(2-ethylsulfanylethylamino)ethyl]-4-methylbenzamide
CID 104668564
N-[2-[(4-amino-4-hydroxyiminobutyl)amino]ethyl]-4-methylbenzamide
CID 77027007
methyl 3-[[4-(4-methoxyphenoxy)benzoyl]amino]propanoate
CID 46989444
4-methyl-N-[2-(2-propylsulfonylethylamino)ethyl]benzamide
CID 106723308

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate?
The IUPAC name of methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate (CID 54880678) is methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate.
What is the SMILES notation for methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate?
The canonical SMILES for methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate is COC(=O)CCNCCNC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate?
The InChIKey is MLAIGALNCXUYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-11-3-5-12(6-4-11)14(18)16-10-9-15-8-7-13(17)19-2/h3-6,15H,7-10H2,1-2H3,(H,16,18).
What are the key properties of methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate?
methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate has a molecular weight of 264.32 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate is sourced from PubChem (CID 54880678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).