2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one

C23H27N3O3 — CID 3944316

IUPAC2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
SMILESCOCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C23H27N3O3/c1-29-15-7-14-26-21(19-10-2-3-11-20(19)23(26)28)24-18-9-6-8-17(16-18)22(27)25-12-4-5-13-25/h2-3,6,8-11,16,21,24H,4-5,7,12-15H2,1H3
InChIKeyLDAUJUNUOGQYLP-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.53
Rot. Bonds7

About 2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one

2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one (PubChem CID 3944316) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
PubChem CID3944316
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
SMILESCOCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C23H27N3O3/c1-29-15-7-14-26-21(19-10-2-3-11-20(19)23(26)28)24-18-9-6-8-17(16-18)22(27)25-12-4-5-13-25/h2-3,6,8-11,16,21,24H,4-5,7,12-15H2,1H3
InChIKeyLDAUJUNUOGQYLP-UHFFFAOYSA-N
XLogP3.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 42766321
ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
CID 3582866
(3S)-2-(2-methoxyethyl)-3-[4-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 7307023
3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 3944177
3-[3-(4-benzylpiperidine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
CID 42766347
3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 4645496
(3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 1196795
N-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42766329
3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 3546443
N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 5237810
N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 7356595
3-[3-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 4315715

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one?
The IUPAC name of 2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one (CID 3944316) is 2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one?
The canonical SMILES for 2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one is COCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)N2CCCC2)c1.
What is the InChIKey of 2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one?
The InChIKey is LDAUJUNUOGQYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-29-15-7-14-26-21(19-10-2-3-11-20(19)23(26)28)24-18-9-6-8-17(16-18)22(27)25-12-4-5-13-25/h2-3,6,8-11,16,21,24H,4-5,7,12-15H2,1H3.
What are the key properties of 2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one?
2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one has a molecular weight of 393.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one is sourced from PubChem (CID 3944316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).