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

C24H31N3O3 — CID 7356595

IUPACN-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(N[C@@H]2c3ccccc3C(=O)N2CCCOCC)c1
InChIInChI=1S/C24H31N3O3/c1-3-5-14-25-23(28)18-10-8-11-19(17-18)26-22-20-12-6-7-13-21(20)24(29)27(22)15-9-16-30-4-2/h6-8,10-13,17,22,26H,3-5,9,14-16H2,1-2H3,(H,25,28)/t22-/m0/s1
InChIKeySBCYZDXXWLECKW-QFIPXVFZSA-N
MW409.53 g/mol
LogP4.21
Rot. Bonds11

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

N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide (PubChem CID 7356595) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
PubChem CID7356595
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(N[C@@H]2c3ccccc3C(=O)N2CCCOCC)c1
InChIInChI=1S/C24H31N3O3/c1-3-5-14-25-23(28)18-10-8-11-19(17-18)26-22-20-12-6-7-13-21(20)24(29)27(22)15-9-16-30-4-2/h6-8,10-13,17,22,26H,3-5,9,14-16H2,1-2H3,(H,25,28)/t22-/m0/s1
InChIKeySBCYZDXXWLECKW-QFIPXVFZSA-N
XLogP4.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.21
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

3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 4650844
N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 5237810
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propan-2-ylbenzamide
CID 4260324
4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663448
N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide
CID 7230924
4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 42663467
N-[5-(diethylamino)pentan-2-yl]-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 4316464
N-cyclopropyl-4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42663465
3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
CID 42766347
N-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42766329
2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 3944316
4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663508

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
The IUPAC name of N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide (CID 7356595) is N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide.
What is the SMILES notation for N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
The canonical SMILES for N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide is CCCCNC(=O)c1cccc(N[C@@H]2c3ccccc3C(=O)N2CCCOCC)c1.
What is the InChIKey of N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
The InChIKey is SBCYZDXXWLECKW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-3-5-14-25-23(28)18-10-8-11-19(17-18)26-22-20-12-6-7-13-21(20)24(29)27(22)15-9-16-30-4-2/h6-8,10-13,17,22,26H,3-5,9,14-16H2,1-2H3,(H,25,28)/t22-/m0/s1.
What are the key properties of N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide has a molecular weight of 409.53 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide is sourced from PubChem (CID 7356595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).