N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide

C24H31N3O2 — CID 7230924

IUPACN-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide
SMILESCCCCCCNC(=O)c1cccc(N[C@@H]2c3ccccc3C(=O)N2CCC)c1
InChIInChI=1S/C24H31N3O2/c1-3-5-6-9-15-25-23(28)18-11-10-12-19(17-18)26-22-20-13-7-8-14-21(20)24(29)27(22)16-4-2/h7-8,10-14,17,22,26H,3-6,9,15-16H2,1-2H3,(H,25,28)/t22-/m0/s1
InChIKeyLMIPCBCUYMYJNM-QFIPXVFZSA-N
MW393.53 g/mol
LogP4.97
Rot. Bonds10

About N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide

N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide (PubChem CID 7230924) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide.

Molecular Properties

Compound NameN-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide
PubChem CID7230924
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC NameN-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide
SMILESCCCCCCNC(=O)c1cccc(N[C@@H]2c3ccccc3C(=O)N2CCC)c1
InChIInChI=1S/C24H31N3O2/c1-3-5-6-9-15-25-23(28)18-11-10-12-19(17-18)26-22-20-13-7-8-14-21(20)24(29)27(22)16-4-2/h7-8,10-14,17,22,26H,3-6,9,15-16H2,1-2H3,(H,25,28)/t22-/m0/s1
InChIKeyLMIPCBCUYMYJNM-QFIPXVFZSA-N
XLogP4.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 7356595
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 4650844
3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 3944177
N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide
CID 4315722
(3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 1196795
N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide
CID 4535326
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propan-2-ylbenzamide
CID 4260324
N-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42766329
4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663508
4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663448
4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-propan-2-ylbenzamide
CID 42765807
2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 3944316

Frequently Asked Questions

What is the IUPAC name of N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide?
The IUPAC name of N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide (CID 7230924) is N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide.
What is the SMILES notation for N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide?
The canonical SMILES for N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide is CCCCCCNC(=O)c1cccc(N[C@@H]2c3ccccc3C(=O)N2CCC)c1.
What is the InChIKey of N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide?
The InChIKey is LMIPCBCUYMYJNM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-3-5-6-9-15-25-23(28)18-11-10-12-19(17-18)26-22-20-13-7-8-14-21(20)24(29)27(22)16-4-2/h7-8,10-14,17,22,26H,3-6,9,15-16H2,1-2H3,(H,25,28)/t22-/m0/s1.
What are the key properties of N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide?
N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide has a molecular weight of 393.53 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide is sourced from PubChem (CID 7230924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).