2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride

C30H38Cl2FN5O2 — CID 140561311

IUPAC2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride
SMILESCCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-c2ccc(F)cc2)cc1C.Cl.Cl
InChIInChI=1S/C30H36FN5O2.2ClH/c1-4-32-15-16-33-29(37)20-35(21-30(38)34(3)36-18-25-7-5-6-8-26(25)19-36)28-14-11-24(17-22(28)2)23-9-12-27(31)13-10-23;;/h5-14,17,32H,4,15-16,18-21H2,1-3H3,(H,33,37);2*1H
InChIKeyWTOXOLAIFPEWGG-UHFFFAOYSA-N
MW590.57 g/mol
LogP4.57
Rot. Bonds11

About 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride

2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride (PubChem CID 140561311) has the molecular formula C30H38Cl2FN5O2 and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride
PubChem CID140561311
Molecular FormulaC30H38Cl2FN5O2
Molecular Weight590.57 g/mol
Exact Mass589.24
IUPAC Name2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride
SMILESCCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-c2ccc(F)cc2)cc1C.Cl.Cl
InChIInChI=1S/C30H36FN5O2.2ClH/c1-4-32-15-16-33-29(37)20-35(21-30(38)34(3)36-18-25-7-5-6-8-26(25)19-36)28-14-11-24(17-22(28)2)23-9-12-27(31)13-10-23;;/h5-14,17,32H,4,15-16,18-21H2,1-3H3,(H,33,37);2*1H
InChIKeyWTOXOLAIFPEWGG-UHFFFAOYSA-N
XLogP4.57
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?
The IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride (CID 140561311) is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?
The canonical SMILES for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride is CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-c2ccc(F)cc2)cc1C.Cl.Cl.
What is the InChIKey of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?
The InChIKey is WTOXOLAIFPEWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O2.2ClH/c1-4-32-15-16-33-29(37)20-35(21-30(38)34(3)36-18-25-7-5-6-8-26(25)19-36)28-14-11-24(17-22(28)2)23-9-12-27(31)13-10-23;;/h5-14,17,32H,4,15-16,18-21H2,1-3H3,(H,33,37);2*1H.
What are the key properties of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?
2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride has a molecular weight of 590.57 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-fluorophenyl)-2-methylanilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride is sourced from PubChem (CID 140561311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).