methyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate

C21H25NO3 — CID 66690331

IUPACmethyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(-c2ccccc2)c(C)c1
InChIInChI=1S/C21H25NO3/c1-16-15-18(12-13-19(16)17-9-5-3-6-10-17)21(24)22-14-8-4-7-11-20(23)25-2/h3,5-6,9-10,12-13,15H,4,7-8,11,14H2,1-2H3,(H,22,24)
InChIKeyTUHZYNQLTOIULU-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.13
Rot. Bonds8

About methyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate

methyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate (PubChem CID 66690331) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate
PubChem CID66690331
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(-c2ccccc2)c(C)c1
InChIInChI=1S/C21H25NO3/c1-16-15-18(12-13-19(16)17-9-5-3-6-10-17)21(24)22-14-8-4-7-11-20(23)25-2/h3,5-6,9-10,12-13,15H,4,7-8,11,14H2,1-2H3,(H,22,24)
InChIKeyTUHZYNQLTOIULU-UHFFFAOYSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[(3-amino-4-methylbenzoyl)amino]hexanoate
CID 110488216
methyl 5-(naphthalene-2-carbonylamino)pentanoate
CID 42598707
lithium;methyl 2-[(3-methyl-4-phenylbenzoyl)amino]acetate;2-[(3-methyl-4-phenylbenzoyl)amino]acetic acid;hydroxide
CID 158050233
methyl 7-[(3-phenoxybenzoyl)amino]heptanoate
CID 36622065
methyl 6-[(3-phenoxybenzoyl)amino]hexanoate
CID 31839416
methyl 6-[(3-chlorobenzoyl)amino]hexanoate
CID 43404554
methyl 4-benzamidobutanoate
CID 13197711
methyl 7-[(4-acetylbenzoyl)amino]heptanoate
CID 163207825
ethyl 7-[(9-oxofluorene-2-carbonyl)amino]heptanoate
CID 60521776
methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate
CID 103841612
methyl 6-(1H-indazole-6-carbonylamino)hexanoate
CID 43423425
7-[(3-methoxy-4-methylbenzoyl)amino]heptanoic acid
CID 24701058

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate?
The IUPAC name of methyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate (CID 66690331) is methyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1ccc(-c2ccccc2)c(C)c1.
What is the InChIKey of methyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate?
The InChIKey is TUHZYNQLTOIULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-16-15-18(12-13-19(16)17-9-5-3-6-10-17)21(24)22-14-8-4-7-11-20(23)25-2/h3,5-6,9-10,12-13,15H,4,7-8,11,14H2,1-2H3,(H,22,24).
What are the key properties of methyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate?
methyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate has a molecular weight of 339.44 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-methyl-4-phenylbenzoyl)amino]hexanoate is sourced from PubChem (CID 66690331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).