2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride

C26H37ClN2O3 — CID 19363240

IUPAC2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride
SMILESCCCCCOc1ccc2c(c1OCCCCC)CN(CCc1ccc(N)cc1)C2=O.Cl
InChIInChI=1S/C26H36N2O3.ClH/c1-3-5-7-17-30-24-14-13-22-23(25(24)31-18-8-6-4-2)19-28(26(22)29)16-15-20-9-11-21(27)12-10-20;/h9-14H,3-8,15-19,27H2,1-2H3;1H
InChIKeyBIRZBJWEISOVKB-UHFFFAOYSA-N
MW461.05 g/mol
LogP6.03
Rot. Bonds13

About 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride

2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride (PubChem CID 19363240) has the molecular formula C26H37ClN2O3 and a molecular weight of 461.05 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride
PubChem CID19363240
Molecular FormulaC26H37ClN2O3
Molecular Weight461.05 g/mol
Exact Mass460.25
IUPAC Name2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride
SMILESCCCCCOc1ccc2c(c1OCCCCC)CN(CCc1ccc(N)cc1)C2=O.Cl
InChIInChI=1S/C26H36N2O3.ClH/c1-3-5-7-17-30-24-14-13-22-23(25(24)31-18-8-6-4-2)19-28(26(22)29)16-15-20-9-11-21(27)12-10-20;/h9-14H,3-8,15-19,27H2,1-2H3;1H
InChIKeyBIRZBJWEISOVKB-UHFFFAOYSA-N
XLogP6.03
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.05
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride 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

2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one
CID 19363480
2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one
CID 19363245
2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one
CID 76846956
[5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101040963
2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one
CID 19363228
1-[(4-aminophenyl)methyl]-3-pentoxypyridin-2-one
CID 82056239
4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
CID 71614381
4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride
CID 67873327
5,6-dihexoxy-2-methyl-3H-isoindol-1-one
CID 91505734
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride (CID 19363240) is 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride is CCCCCOc1ccc2c(c1OCCCCC)CN(CCc1ccc(N)cc1)C2=O.Cl.
What is the InChIKey of 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride?
The InChIKey is BIRZBJWEISOVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3.ClH/c1-3-5-7-17-30-24-14-13-22-23(25(24)31-18-8-6-4-2)19-28(26(22)29)16-15-20-9-11-21(27)12-10-20;/h9-14H,3-8,15-19,27H2,1-2H3;1H.
What are the key properties of 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride?
2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride has a molecular weight of 461.05 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 19363240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).