2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide

C21H27N3O2 — CID 156690682

IUPAC2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)c(CCCCCCC(=O)Nc2ccccc2N)c1
InChIInChI=1S/C21H27N3O2/c1-15-12-13-17(21(23)26)16(14-15)8-4-2-3-5-11-20(25)24-19-10-7-6-9-18(19)22/h6-7,9-10,12-14H,2-5,8,11,22H2,1H3,(H2,23,26)(H,24,25)
InChIKeyHSWMMTRWDHZCOX-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.81
Rot. Bonds9

About 2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide

2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide (PubChem CID 156690682) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide
PubChem CID156690682
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)c(CCCCCCC(=O)Nc2ccccc2N)c1
InChIInChI=1S/C21H27N3O2/c1-15-12-13-17(21(23)26)16(14-15)8-4-2-3-5-11-20(25)24-19-10-7-6-9-18(19)22/h6-7,9-10,12-14H,2-5,8,11,22H2,1H3,(H2,23,26)(H,24,25)
InChIKeyHSWMMTRWDHZCOX-UHFFFAOYSA-N
XLogP3.81
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)octadecanamide
CID 68839220
N-(2-amino-5-methylphenyl)heptanamide
CID 114752035
N-(2-aminophenyl)-4-(4-methylphenoxy)butanamide
CID 18071037
N-(2-aminophenyl)-7-oxoheptanamide
CID 143955349
N-(2-aminophenyl)-5-methoxypentanamide
CID 119422437
N-(2-aminophenyl)-7-oxo-7-phenylheptanamide
CID 155558642
3-(2-aminophenyl)-N-(2-fluoro-4-methylphenyl)propanamide
CID 43309199
2-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 87127603
N-(2-aminophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119422835
2-(7-chloroheptanoylamino)benzamide
CID 139930503
3-(2-aminophenyl)-N-(2-hydroxy-5-methylphenyl)propanamide
CID 107273233
N-(2-aminophenyl)-4-(3,4-dimethylphenoxy)butanamide;hydrochloride
CID 119422856

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide?
The IUPAC name of 2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide (CID 156690682) is 2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide.
What is the SMILES notation for 2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide?
The canonical SMILES for 2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide is Cc1ccc(C(N)=O)c(CCCCCCC(=O)Nc2ccccc2N)c1.
What is the InChIKey of 2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide?
The InChIKey is HSWMMTRWDHZCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-12-13-17(21(23)26)16(14-15)8-4-2-3-5-11-20(25)24-19-10-7-6-9-18(19)22/h6-7,9-10,12-14H,2-5,8,11,22H2,1H3,(H2,23,26)(H,24,25).
What are the key properties of 2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide?
2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide has a molecular weight of 353.47 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide is sourced from PubChem (CID 156690682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).