N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride

C31H40Cl2FN5O2 — CID 66881248

IUPACN-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
SMILESCc1ccc(-c2ccccc2F)cc1NCC(=O)N(CCNC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.Cl.Cl
InChIInChI=1S/C31H38FN5O2.2ClH/c1-22(2)33-15-16-36(21-31(39)35(4)37-19-25-9-5-6-10-26(25)20-37)30(38)18-34-29-17-24(14-13-23(29)3)27-11-7-8-12-28(27)32;;/h5-14,17,22,33-34H,15-16,18-21H2,1-4H3;2*1H
InChIKeyCXUFGPLLZPQJNH-UHFFFAOYSA-N
MW604.60 g/mol
LogP5.27
Rot. Bonds11

About N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride

N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (PubChem CID 66881248) has the molecular formula C31H40Cl2FN5O2 and a molecular weight of 604.60 g/mol. Its IUPAC name is N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
PubChem CID66881248
Molecular FormulaC31H40Cl2FN5O2
Molecular Weight604.60 g/mol
Exact Mass603.25
IUPAC NameN-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
SMILESCc1ccc(-c2ccccc2F)cc1NCC(=O)N(CCNC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.Cl.Cl
InChIInChI=1S/C31H38FN5O2.2ClH/c1-22(2)33-15-16-36(21-31(39)35(4)37-19-25-9-5-6-10-26(25)20-37)30(38)18-34-29-17-24(14-13-23(29)3)27-11-7-8-12-28(27)32;;/h5-14,17,22,33-34H,15-16,18-21H2,1-4H3;2*1H
InChIKeyCXUFGPLLZPQJNH-UHFFFAOYSA-N
XLogP5.27
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The IUPAC name of N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (CID 66881248) is N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.
What is the SMILES notation for N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The canonical SMILES for N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is Cc1ccc(-c2ccccc2F)cc1NCC(=O)N(CCNC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.Cl.Cl.
What is the InChIKey of N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The InChIKey is CXUFGPLLZPQJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O2.2ClH/c1-22(2)33-15-16-36(21-31(39)35(4)37-19-25-9-5-6-10-26(25)20-37)30(38)18-34-29-17-24(14-13-23(29)3)27-11-7-8-12-28(27)32;;/h5-14,17,22,33-34H,15-16,18-21H2,1-4H3;2*1H.
What are the key properties of N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride has a molecular weight of 604.60 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-[5-(2-fluorophenyl)-2-methylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is sourced from PubChem (CID 66881248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).