octyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate

C24H32N2O3 — CID 46502632

IUPACoctyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate
SMILESCCCCCCCCOC(=O)CNc1ccc(C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C24H32N2O3/c1-3-4-5-6-7-10-17-29-23(27)18-25-21-15-13-20(14-16-21)24(28)26-22-12-9-8-11-19(22)2/h8-9,11-16,25H,3-7,10,17-18H2,1-2H3,(H,26,28)
InChIKeyJSPFEYZCQXOJPP-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.56
Rot. Bonds12

About octyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate

octyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate (PubChem CID 46502632) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is octyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate.

Molecular Properties

Compound Nameoctyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate
PubChem CID46502632
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Nameoctyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate
SMILESCCCCCCCCOC(=O)CNc1ccc(C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C24H32N2O3/c1-3-4-5-6-7-10-17-29-23(27)18-25-21-15-13-20(14-16-21)24(28)26-22-12-9-8-11-19(22)2/h8-9,11-16,25H,3-7,10,17-18H2,1-2H3,(H,26,28)
InChIKeyJSPFEYZCQXOJPP-UHFFFAOYSA-N
XLogP5.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.56
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

heptyl 2-anilinoacetate
CID 61302862
pentyl 2-(4-methylanilino)acetate
CID 61303910
4-butoxy-N-[2-(2-methylanilino)-2-oxoethyl]benzamide
CID 9342156
1-(2-methylphenyl)-3-octoxyurea
CID 18807522
ethyl 2-[(4-hexoxybenzoyl)amino]benzoate
CID 19170768
N-(2-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54822084
4-heptoxy-N-naphthalen-1-ylbenzamide
CID 4950571
4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4951178
N-(2-ethoxyphenyl)-4-heptoxybenzamide
CID 4950665
4-hexoxy-N-(2-methoxyphenyl)benzamide
CID 4933658
pentyl 4-[(2-methoxyphenyl)carbamoyl]benzoate
CID 91735609
N-(2-fluorophenyl)-2-(4-heptoxyanilino)acetamide
CID 54821927

Frequently Asked Questions

What is the IUPAC name of octyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate?
The IUPAC name of octyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate (CID 46502632) is octyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate.
What is the SMILES notation for octyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate?
The canonical SMILES for octyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate is CCCCCCCCOC(=O)CNc1ccc(C(=O)Nc2ccccc2C)cc1.
What is the InChIKey of octyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate?
The InChIKey is JSPFEYZCQXOJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-3-4-5-6-7-10-17-29-23(27)18-25-21-15-13-20(14-16-21)24(28)26-22-12-9-8-11-19(22)2/h8-9,11-16,25H,3-7,10,17-18H2,1-2H3,(H,26,28).
What are the key properties of octyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate?
octyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate has a molecular weight of 396.53 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate is sourced from PubChem (CID 46502632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).