N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide

C21H26ClN3O2 — CID 54815058

IUPACN-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(NC(=O)CNc2cccc(Cl)c2C)c1
InChIInChI=1S/C21H26ClN3O2/c1-3-4-5-12-20(26)24-16-8-6-9-17(13-16)25-21(27)14-23-19-11-7-10-18(22)15(19)2/h6-11,13,23H,3-5,12,14H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyOSNQSHPGQRRDFL-UHFFFAOYSA-N
MW387.91 g/mol
LogP5.22
Rot. Bonds9

About N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide

N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide (PubChem CID 54815058) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide.

Molecular Properties

Compound NameN-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide
PubChem CID54815058
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC NameN-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(NC(=O)CNc2cccc(Cl)c2C)c1
InChIInChI=1S/C21H26ClN3O2/c1-3-4-5-12-20(26)24-16-8-6-9-17(13-16)25-21(27)14-23-19-11-7-10-18(22)15(19)2/h6-11,13,23H,3-5,12,14H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyOSNQSHPGQRRDFL-UHFFFAOYSA-N
XLogP5.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-butoxyphenyl)-2-(3-chloro-2-methylanilino)acetamide
CID 54813009
N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54815243
N-[3-[[2-(5-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide
CID 54819419
N-[3-[[2-(3,5-dichloroanilino)acetyl]amino]phenyl]hexanamide
CID 54813231
N-[3-[[2-(2-ethoxyanilino)acetyl]amino]phenyl]hexanamide
CID 54817487
2-(3-chloro-2-methylanilino)-N-pentylacetamide
CID 109006043
N-[4-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]propanamide
CID 54815126
N-[3-[[2-(2-fluoroanilino)-2-oxoethyl]amino]phenyl]hexanamide
CID 54842530
N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide
CID 54816397
N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54791904
N-[3-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]phenyl]hexanamide
CID 54842590
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide?
The IUPAC name of N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide (CID 54815058) is N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide.
What is the SMILES notation for N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide?
The canonical SMILES for N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide is CCCCCC(=O)Nc1cccc(NC(=O)CNc2cccc(Cl)c2C)c1.
What is the InChIKey of N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide?
The InChIKey is OSNQSHPGQRRDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-3-4-5-12-20(26)24-16-8-6-9-17(13-16)25-21(27)14-23-19-11-7-10-18(22)15(19)2/h6-11,13,23H,3-5,12,14H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide?
N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide has a molecular weight of 387.91 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide is sourced from PubChem (CID 54815058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).