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

C25H36Cl3N5O2 — CID 140561362

IUPAC2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
SMILESCc1c(Cl)cccc1N(CC(=O)NCCNC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.Cl.Cl
InChIInChI=1S/C25H34ClN5O2.2ClH/c1-18(2)27-12-13-28-24(32)16-30(23-11-7-10-22(26)19(23)3)17-25(33)29(4)31-14-20-8-5-6-9-21(20)15-31;;/h5-11,18,27H,12-17H2,1-4H3,(H,28,32);2*1H
InChIKeyOGBYBTXSTANHMP-UHFFFAOYSA-N
MW544.96 g/mol
LogP3.80
Rot. Bonds10

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

2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (PubChem CID 140561362) has the molecular formula C25H36Cl3N5O2 and a molecular weight of 544.96 g/mol. Its IUPAC name is 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
PubChem CID140561362
Molecular FormulaC25H36Cl3N5O2
Molecular Weight544.96 g/mol
Exact Mass543.19
IUPAC Name2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
SMILESCc1c(Cl)cccc1N(CC(=O)NCCNC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.Cl.Cl
InChIInChI=1S/C25H34ClN5O2.2ClH/c1-18(2)27-12-13-28-24(32)16-30(23-11-7-10-22(26)19(23)3)17-25(33)29(4)31-14-20-8-5-6-9-21(20)15-31;;/h5-11,18,27H,12-17H2,1-4H3,(H,28,32);2*1H
InChIKeyOGBYBTXSTANHMP-UHFFFAOYSA-N
XLogP3.80
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.96
LogP ≤ 53.80
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-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The IUPAC name of 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (CID 140561362) is 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The canonical SMILES for 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is Cc1c(Cl)cccc1N(CC(=O)NCCNC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.Cl.Cl.
What is the InChIKey of 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The InChIKey is OGBYBTXSTANHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O2.2ClH/c1-18(2)27-12-13-28-24(32)16-30(23-11-7-10-22(26)19(23)3)17-25(33)29(4)31-14-20-8-5-6-9-21(20)15-31;;/h5-11,18,27H,12-17H2,1-4H3,(H,28,32);2*1H.
What are the key properties of 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride has a molecular weight of 544.96 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is sourced from PubChem (CID 140561362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).