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

C27H36Cl2FN5O3 — CID 66882017

IUPACN-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)amino]acetamide;dihydrochloride
SMILESCCNCCN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)C(=O)CNc1cc2c(cc1C)CCC2=O.Cl.Cl
InChIInChI=1S/C27H34FN5O3.2ClH/c1-4-29-9-10-32(17-27(36)31(3)33-15-20-5-7-22(28)12-21(20)16-33)26(35)14-30-24-13-23-19(11-18(24)2)6-8-25(23)34;;/h5,7,11-13,29-30H,4,6,8-10,14-17H2,1-3H3;2*1H
InChIKeyCPWOHWZIQDZBLG-UHFFFAOYSA-N
MW568.52 g/mol
LogP3.35
Rot. Bonds10

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

N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)amino]acetamide;dihydrochloride (PubChem CID 66882017) has the molecular formula C27H36Cl2FN5O3 and a molecular weight of 568.52 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)amino]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)amino]acetamide;dihydrochloride
PubChem CID66882017
Molecular FormulaC27H36Cl2FN5O3
Molecular Weight568.52 g/mol
Exact Mass567.22
IUPAC NameN-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)amino]acetamide;dihydrochloride
SMILESCCNCCN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)C(=O)CNc1cc2c(cc1C)CCC2=O.Cl.Cl
InChIInChI=1S/C27H34FN5O3.2ClH/c1-4-29-9-10-32(17-27(36)31(3)33-15-20-5-7-22(28)12-21(20)16-33)26(35)14-30-24-13-23-19(11-18(24)2)6-8-25(23)34;;/h5,7,11-13,29-30H,4,6,8-10,14-17H2,1-3H3;2*1H
InChIKeyCPWOHWZIQDZBLG-UHFFFAOYSA-N
XLogP3.35
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)amino]acetamide;dihydrochloride?
The IUPAC name of N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)amino]acetamide;dihydrochloride (CID 66882017) is N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)amino]acetamide;dihydrochloride.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)amino]acetamide;dihydrochloride?
The canonical SMILES for N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)amino]acetamide;dihydrochloride is CCNCCN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)C(=O)CNc1cc2c(cc1C)CCC2=O.Cl.Cl.
What is the InChIKey of N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)amino]acetamide;dihydrochloride?
The InChIKey is CPWOHWZIQDZBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3.2ClH/c1-4-29-9-10-32(17-27(36)31(3)33-15-20-5-7-22(28)12-21(20)16-33)26(35)14-30-24-13-23-19(11-18(24)2)6-8-25(23)34;;/h5,7,11-13,29-30H,4,6,8-10,14-17H2,1-3H3;2*1H.
What are the key properties of N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)amino]acetamide;dihydrochloride?
N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)amino]acetamide;dihydrochloride has a molecular weight of 568.52 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(6-methyl-3-oxo-1,2-dihydroinden-5-yl)amino]acetamide;dihydrochloride is sourced from PubChem (CID 66882017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).