2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride

C27H38Cl2FN5O3 — CID 140561457

IUPAC2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
SMILESCC(=O)c1ccc(N(CC(=O)NCCNC(C)C)CC(=O)N(C)N2Cc3ccc(F)cc3C2)c(C)c1.Cl.Cl
InChIInChI=1S/C27H36FN5O3.2ClH/c1-18(2)29-10-11-30-26(35)16-32(25-9-7-21(20(4)34)12-19(25)3)17-27(36)31(5)33-14-22-6-8-24(28)13-23(22)15-33;;/h6-9,12-13,18,29H,10-11,14-17H2,1-5H3,(H,30,35);2*1H
InChIKeyOVITXOXEGTYRGJ-UHFFFAOYSA-N
MW570.54 g/mol
LogP3.49
Rot. Bonds11

About 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride

2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (PubChem CID 140561457) has the molecular formula C27H38Cl2FN5O3 and a molecular weight of 570.54 g/mol. Its IUPAC name is 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
PubChem CID140561457
Molecular FormulaC27H38Cl2FN5O3
Molecular Weight570.54 g/mol
Exact Mass569.23
IUPAC Name2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
SMILESCC(=O)c1ccc(N(CC(=O)NCCNC(C)C)CC(=O)N(C)N2Cc3ccc(F)cc3C2)c(C)c1.Cl.Cl
InChIInChI=1S/C27H36FN5O3.2ClH/c1-18(2)29-10-11-30-26(35)16-32(25-9-7-21(20(4)34)12-19(25)3)17-27(36)31(5)33-14-22-6-8-24(28)13-23(22)15-33;;/h6-9,12-13,18,29H,10-11,14-17H2,1-5H3,(H,30,35);2*1H
InChIKeyOVITXOXEGTYRGJ-UHFFFAOYSA-N
XLogP3.49
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The IUPAC name of 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (CID 140561457) is 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The canonical SMILES for 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is CC(=O)c1ccc(N(CC(=O)NCCNC(C)C)CC(=O)N(C)N2Cc3ccc(F)cc3C2)c(C)c1.Cl.Cl.
What is the InChIKey of 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The InChIKey is OVITXOXEGTYRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O3.2ClH/c1-18(2)29-10-11-30-26(35)16-32(25-9-7-21(20(4)34)12-19(25)3)17-27(36)31(5)33-14-22-6-8-24(28)13-23(22)15-33;;/h6-9,12-13,18,29H,10-11,14-17H2,1-5H3,(H,30,35);2*1H.
What are the key properties of 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride has a molecular weight of 570.54 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is sourced from PubChem (CID 140561457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).