2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride

C26H35Cl2FN6O3 — CID 140561491

IUPAC2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride
SMILESCCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2c(C)noc2cc1C.Cl.Cl
InChIInChI=1S/C26H33FN6O3.2ClH/c1-5-28-8-9-29-25(34)15-32(23-12-22-18(3)30-36-24(22)10-17(23)2)16-26(35)31(4)33-13-19-6-7-21(27)11-20(19)14-33;;/h6-7,10-12,28H,5,8-9,13-16H2,1-4H3,(H,29,34);2*1H
InChIKeyUUIXMIIHIRTYOS-UHFFFAOYSA-N
MW569.51 g/mol
LogP3.35
Rot. Bonds10

About 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride

2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride (PubChem CID 140561491) has the molecular formula C26H35Cl2FN6O3 and a molecular weight of 569.51 g/mol. Its IUPAC name is 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride
PubChem CID140561491
Molecular FormulaC26H35Cl2FN6O3
Molecular Weight569.51 g/mol
Exact Mass568.21
IUPAC Name2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride
SMILESCCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2c(C)noc2cc1C.Cl.Cl
InChIInChI=1S/C26H33FN6O3.2ClH/c1-5-28-8-9-29-25(34)15-32(23-12-22-18(3)30-36-24(22)10-17(23)2)16-26(35)31(4)33-13-19-6-7-21(27)11-20(19)14-33;;/h6-7,10-12,28H,5,8-9,13-16H2,1-4H3,(H,29,34);2*1H
InChIKeyUUIXMIIHIRTYOS-UHFFFAOYSA-N
XLogP3.35
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?
The IUPAC name of 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride (CID 140561491) is 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?
The canonical SMILES for 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride is CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2c(C)noc2cc1C.Cl.Cl.
What is the InChIKey of 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?
The InChIKey is UUIXMIIHIRTYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O3.2ClH/c1-5-28-8-9-29-25(34)15-32(23-12-22-18(3)30-36-24(22)10-17(23)2)16-26(35)31(4)33-13-19-6-7-21(27)11-20(19)14-33;;/h6-7,10-12,28H,5,8-9,13-16H2,1-4H3,(H,29,34);2*1H.
What are the key properties of 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?
2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride has a molecular weight of 569.51 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride is sourced from PubChem (CID 140561491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).