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

C16H24N2O3 — CID 79396559

IUPACmethyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate
SMILESCOC(=O)C(C)C(C)NCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24N2O3/c1-11-5-7-14(8-6-11)15(19)18-10-9-17-13(3)12(2)16(20)21-4/h5-8,12-13,17H,9-10H2,1-4H3,(H,18,19)
InChIKeyJFXAFOPZUNKIQU-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.51
Rot. Bonds7

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

methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate (PubChem CID 79396559) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate
PubChem CID79396559
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate
SMILESCOC(=O)C(C)C(C)NCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24N2O3/c1-11-5-7-14(8-6-11)15(19)18-10-9-17-13(3)12(2)16(20)21-4/h5-8,12-13,17H,9-10H2,1-4H3,(H,18,19)
InChIKeyJFXAFOPZUNKIQU-UHFFFAOYSA-N
XLogP1.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.51
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 2-methyl-3-[(4-methylphenyl)methylamino]butanoate
CID 79391621
N-[2-(but-3-en-2-ylamino)ethyl]-4-methylbenzamide
CID 114014543
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide
CID 54880724
N-[2-(2-chloropropanoylamino)ethyl]-4-methylbenzamide
CID 54880790
methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate
CID 52904468
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-(3-aminobutyl)-4-methylbenzamide;hydrochloride
CID 119497304
N-[2-[(2-aminoacetyl)amino]ethyl]-4-methylbenzamide
CID 54880610
N-(2-aminooxyethyl)-4-methylbenzamide
CID 39239063
N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide
CID 65227665

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate?
The IUPAC name of methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate (CID 79396559) is methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate.
What is the SMILES notation for methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate?
The canonical SMILES for methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate is COC(=O)C(C)C(C)NCCNC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate?
The InChIKey is JFXAFOPZUNKIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-5-7-14(8-6-11)15(19)18-10-9-17-13(3)12(2)16(20)21-4/h5-8,12-13,17H,9-10H2,1-4H3,(H,18,19).
What are the key properties of methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate?
methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate has a molecular weight of 292.38 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate is sourced from PubChem (CID 79396559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).