2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride

C23H31Cl3N4O3 — CID 3057618

IUPAC2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride
SMILESCCN(CC)CCN(CC(=O)NC(=O)CN)c1ccc(Cl)cc1C(=O)c1ccccc1.Cl.Cl
InChIInChI=1S/C23H29ClN4O3.2ClH/c1-3-27(4-2)12-13-28(16-22(30)26-21(29)15-25)20-11-10-18(24)14-19(20)23(31)17-8-6-5-7-9-17;;/h5-11,14H,3-4,12-13,15-16,25H2,1-2H3,(H,26,29,30);2*1H
InChIKeyIIHBYNPGPKLSQB-UHFFFAOYSA-N
MW517.89 g/mol
LogP3.16
Rot. Bonds11

About 2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride

2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride (PubChem CID 3057618) has the molecular formula C23H31Cl3N4O3 and a molecular weight of 517.89 g/mol. Its IUPAC name is 2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride
PubChem CID3057618
Molecular FormulaC23H31Cl3N4O3
Molecular Weight517.89 g/mol
Exact Mass516.15
IUPAC Name2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride
SMILESCCN(CC)CCN(CC(=O)NC(=O)CN)c1ccc(Cl)cc1C(=O)c1ccccc1.Cl.Cl
InChIInChI=1S/C23H29ClN4O3.2ClH/c1-3-27(4-2)12-13-28(16-22(30)26-21(29)15-25)20-11-10-18(24)14-19(20)23(31)17-8-6-5-7-9-17;;/h5-11,14H,3-4,12-13,15-16,25H2,1-2H3,(H,26,29,30);2*1H
InChIKeyIIHBYNPGPKLSQB-UHFFFAOYSA-N
XLogP3.16
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.89
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride?
The IUPAC name of 2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride (CID 3057618) is 2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride is CCN(CC)CCN(CC(=O)NC(=O)CN)c1ccc(Cl)cc1C(=O)c1ccccc1.Cl.Cl.
What is the InChIKey of 2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride?
The InChIKey is IIHBYNPGPKLSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3.2ClH/c1-3-27(4-2)12-13-28(16-22(30)26-21(29)15-25)20-11-10-18(24)14-19(20)23(31)17-8-6-5-7-9-17;;/h5-11,14H,3-4,12-13,15-16,25H2,1-2H3,(H,26,29,30);2*1H.
What are the key properties of 2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride?
2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride has a molecular weight of 517.89 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride is sourced from PubChem (CID 3057618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).