[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate

C23H28N2O3 — CID 70857125

IUPAC[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(C)(C)NC2=NCc3ccccc32)cc1
InChIInChI=1S/C23H28N2O3/c1-4-5-14-27-19-12-10-17(11-13-19)22(26)28-16-23(2,3)25-21-20-9-7-6-8-18(20)15-24-21/h6-13H,4-5,14-16H2,1-3H3,(H,24,25)
InChIKeyMSUHWBPWNUNICQ-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.35
Rot. Bonds8

About [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate

[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate (PubChem CID 70857125) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate
PubChem CID70857125
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(C)(C)NC2=NCc3ccccc32)cc1
InChIInChI=1S/C23H28N2O3/c1-4-5-14-27-19-12-10-17(11-13-19)22(26)28-16-23(2,3)25-21-20-9-7-6-8-18(20)15-24-21/h6-13H,4-5,14-16H2,1-3H3,(H,24,25)
InChIKeyMSUHWBPWNUNICQ-UHFFFAOYSA-N
XLogP4.35
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate
CID 58726935
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
propyl 4-butoxybenzoate
CID 43389566
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
ethyl 2-(4-propoxybenzoyl)oxybenzoate
CID 23011682
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906

Frequently Asked Questions

What is the IUPAC name of [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate?
The IUPAC name of [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate (CID 70857125) is [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate.
What is the SMILES notation for [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate?
The canonical SMILES for [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)OCC(C)(C)NC2=NCc3ccccc32)cc1.
What is the InChIKey of [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate?
The InChIKey is MSUHWBPWNUNICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-4-5-14-27-19-12-10-17(11-13-19)22(26)28-16-23(2,3)25-21-20-9-7-6-8-18(20)15-24-21/h6-13H,4-5,14-16H2,1-3H3,(H,24,25).
What are the key properties of [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate?
[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate has a molecular weight of 380.49 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate is sourced from PubChem (CID 70857125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).