N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide

C21H21ClN2O3 — CID 2902635

IUPACN-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide
SMILESCCCCC(C(=O)Nc1ccc(C)c(Cl)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21ClN2O3/c1-3-4-9-18(19(25)23-14-11-10-13(2)17(22)12-14)24-20(26)15-7-5-6-8-16(15)21(24)27/h5-8,10-12,18H,3-4,9H2,1-2H3,(H,23,25)
InChIKeyGHKVATHGKBUJMZ-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.44
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide

N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide (PubChem CID 2902635) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide
PubChem CID2902635
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide
SMILESCCCCC(C(=O)Nc1ccc(C)c(Cl)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21ClN2O3/c1-3-4-9-18(19(25)23-14-11-10-13(2)17(22)12-14)24-20(26)15-7-5-6-8-16(15)21(24)27/h5-8,10-12,18H,3-4,9H2,1-2H3,(H,23,25)
InChIKeyGHKVATHGKBUJMZ-UHFFFAOYSA-N
XLogP4.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1217246
ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
CID 7334705
(2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide
CID 113304721
N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-naphthalen-2-ylpentanamide
CID 4070544
(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 8502417
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide
CID 40548160
(2S)-N-(3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1112281
2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide
CID 24535373
2-(aminomethyl)-N-(3-chloro-4-methylphenyl)pentanamide
CID 65224354
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylpentanamide
CID 55725964

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide (CID 2902635) is N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide is CCCCC(C(=O)Nc1ccc(C)c(Cl)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide?
The InChIKey is GHKVATHGKBUJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-3-4-9-18(19(25)23-14-11-10-13(2)17(22)12-14)24-20(26)15-7-5-6-8-16(15)21(24)27/h5-8,10-12,18H,3-4,9H2,1-2H3,(H,23,25).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide?
N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide has a molecular weight of 384.86 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide is sourced from PubChem (CID 2902635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).